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Azoles

Organic compounds that consist of five-membered heterocyclic molecules containing a nitrogen atom and at least one other non-carbon atom as part of the ring.
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1

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride, Thermo Scientific™

CAS: 4462-55-9 Molecular Formula: C11H6Cl3NO2 Molecular Weight (g/mol): 290.524 InChI Key: IZQGELJKDARDMZ-UHFFFAOYSA-N Synonym: 3-2,6-dichlorophenyl-5-methylisoxazole-4-carbonyl chloride,dcimc chloride,3-2,6-dichlorophenyl-5-methyl-1,2-oxazole-4-carbonyl chloride,3-2,6-dichlorophenyl-5-methylisoxazole-4-carbonylchloride,4-isoxazolecarbonyl chloride, 3-2,6-dichlorophenyl-5-methyl,3-2,6-dichlorophenyl-5-methylisoxazole-4-carboxylic acid chloride,3-2,6-dichlorophenyl-5-methyl isoxazole-4-carbonyl chloride,pubchem8683,dsstox_cid_31536,dsstox_rid_97421 PubChem CID: 78212 IUPAC Name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)Cl

PubChem CID 78212
CAS 4462-55-9
Molecular Weight (g/mol) 290.524
SMILES CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)Cl
Synonym 3-2,6-dichlorophenyl-5-methylisoxazole-4-carbonyl chloride,dcimc chloride,3-2,6-dichlorophenyl-5-methyl-1,2-oxazole-4-carbonyl chloride,3-2,6-dichlorophenyl-5-methylisoxazole-4-carbonylchloride,4-isoxazolecarbonyl chloride, 3-2,6-dichlorophenyl-5-methyl,3-2,6-dichlorophenyl-5-methylisoxazole-4-carboxylic acid chloride,3-2,6-dichlorophenyl-5-methyl isoxazole-4-carbonyl chloride,pubchem8683,dsstox_cid_31536,dsstox_rid_97421
IUPAC Name 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
InChI Key IZQGELJKDARDMZ-UHFFFAOYSA-N
Molecular Formula C11H6Cl3NO2
2

Ethyl 5-(chloromethyl)-3-isoxazolecarboxylate, 97%, Thermo Scientific™

CAS: 3209-40-3 Molecular Formula: C7H8ClNO3 Molecular Weight (g/mol): 189.60 MDL Number: MFCD08445409 InChI Key: RNURPQMTRDHCNM-UHFFFAOYSA-N Synonym: ethyl 5-chloromethyl isoxazole-3-carboxylate,ethyl 5-chloromethyl-3-isoxazolecarboxylate,ethyl 5-chloromethyl-1,2-oxazole-3-carboxylate,ethyl 5-chloromethylisoxazole-3-carboxylate,5-chloromethyl-isoxazole-3-carboxylic acid ethyl ester,ehyl 5-chloromethyl-1,2-oxazole-3-carboxylate,3-isoxazolecarboxylicacid, 5-chloromethyl-, ethyl ester PubChem CID: 14674306 IUPAC Name: ethyl 5-(chloromethyl)-1,2-oxazole-3-carboxylate SMILES: CCOC(=O)C1=NOC(CCl)=C1

PubChem CID 14674306
CAS 3209-40-3
Molecular Weight (g/mol) 189.60
MDL Number MFCD08445409
SMILES CCOC(=O)C1=NOC(CCl)=C1
Synonym ethyl 5-chloromethyl isoxazole-3-carboxylate,ethyl 5-chloromethyl-3-isoxazolecarboxylate,ethyl 5-chloromethyl-1,2-oxazole-3-carboxylate,ethyl 5-chloromethylisoxazole-3-carboxylate,5-chloromethyl-isoxazole-3-carboxylic acid ethyl ester,ehyl 5-chloromethyl-1,2-oxazole-3-carboxylate,3-isoxazolecarboxylicacid, 5-chloromethyl-, ethyl ester
IUPAC Name ethyl 5-(chloromethyl)-1,2-oxazole-3-carboxylate
InChI Key RNURPQMTRDHCNM-UHFFFAOYSA-N
Molecular Formula C7H8ClNO3
4

2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid, 97%, Thermo Scientific™

CAS: 117724-63-7 Molecular Formula: C6H4F3NO2S Molecular Weight (g/mol): 211.16 MDL Number: MFCD00173295 InChI Key: REKJPVUFKQYMHW-UHFFFAOYSA-N Synonym: 2-methyl-4-trifluoromethyl thiazole-5-carboxylic acid,2-methyl-4-trifluoromethyl-1,3-thiazole-5-carboxylic acid,2-methyl-4-trifluoromethylthiazole-5-carboxylic acid,2-methyl-4-trifluoromethyl-thiazole-5-carboxylic acid,5-thiazolecarboxylicacid, 2-methyl-4-trifluoromethyl,5-thiazolecarboxylic acid, 2-methyl-4-trifluoromethyl,pubchem11380,acmc-209yjt,methyltrifluoromethylthiazolecarboxylicacid,2-methyl-4-trifluoromethyl thiazole-5-carboxylicacid PubChem CID: 1486080 IUPAC Name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid SMILES: CC1=NC(=C(S1)C(O)=O)C(F)(F)F

PubChem CID 1486080
CAS 117724-63-7
Molecular Weight (g/mol) 211.16
MDL Number MFCD00173295
SMILES CC1=NC(=C(S1)C(O)=O)C(F)(F)F
Synonym 2-methyl-4-trifluoromethyl thiazole-5-carboxylic acid,2-methyl-4-trifluoromethyl-1,3-thiazole-5-carboxylic acid,2-methyl-4-trifluoromethylthiazole-5-carboxylic acid,2-methyl-4-trifluoromethyl-thiazole-5-carboxylic acid,5-thiazolecarboxylicacid, 2-methyl-4-trifluoromethyl,5-thiazolecarboxylic acid, 2-methyl-4-trifluoromethyl,pubchem11380,acmc-209yjt,methyltrifluoromethylthiazolecarboxylicacid,2-methyl-4-trifluoromethyl thiazole-5-carboxylicacid
IUPAC Name 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
InChI Key REKJPVUFKQYMHW-UHFFFAOYSA-N
Molecular Formula C6H4F3NO2S
5

4-Methyl-1,3-oxazole-5-carboxylic acid, 95%, Thermo Scientific™

CAS: 2510-32-9 Molecular Formula: C5H5NO3 Molecular Weight (g/mol): 127.099 InChI Key: ZIXUNDOOBLSXPE-UHFFFAOYSA-N Synonym: 4-methyloxazole-5-carboxylic acid,4-methyl-5-oxazolecarboxylic acid,5-oxazolecarboxylic acid, 4-methyl,4-methyl-oxazole-5-carboxylic acid,ksc205g3h,4-methyl-5-oxazolecarboxylicacid,4-methyl-oxazol-5-carboxylic acid,4-methoxyoxazole-5-carboxylic acid,5-oxazolecarboxylicacid, 4-methyl PubChem CID: 292311 IUPAC Name: 4-methyl-1,3-oxazole-5-carboxylic acid SMILES: CC1=C(OC=N1)C(=O)O

PubChem CID 292311
CAS 2510-32-9
Molecular Weight (g/mol) 127.099
SMILES CC1=C(OC=N1)C(=O)O
Synonym 4-methyloxazole-5-carboxylic acid,4-methyl-5-oxazolecarboxylic acid,5-oxazolecarboxylic acid, 4-methyl,4-methyl-oxazole-5-carboxylic acid,ksc205g3h,4-methyl-5-oxazolecarboxylicacid,4-methyl-oxazol-5-carboxylic acid,4-methoxyoxazole-5-carboxylic acid,5-oxazolecarboxylicacid, 4-methyl
IUPAC Name 4-methyl-1,3-oxazole-5-carboxylic acid
InChI Key ZIXUNDOOBLSXPE-UHFFFAOYSA-N
Molecular Formula C5H5NO3
6

(1-Ethyl-1H-1,2,4-triazol-5-yl)methanol, 97%, Thermo Scientific™

CAS: 215868-81-8 Molecular Formula: C5H9N3O Molecular Weight (g/mol): 127.15 MDL Number: MFCD09966168 InChI Key: ZQYXCGFXZPLEKX-UHFFFAOYSA-N Synonym: 1-ethyl-1h-1,2,4-triazol-5-yl methanol,2-ethyl-1,2,4-triazol-3-yl methanol,2-ethyl-2h-1,2,4-triazol-3-yl methanol,1h-1,2,4-triazole-5-methanol, 1-ethyl,2-ethyl-2h-1,2,4 triazol-3-yl methanol,1h-1,2,4-triazole-5-methanol,1-ethyl,1-ethyl-5-hydroxymethyl-1,2,4-triazole,1-ethyl-1,2,4-triazol-5-yl methan-1-ol,2-ethyl-2h-1,2,4 triazol-3-yl-methanol PubChem CID: 11412385 SMILES: CCN1N=CN=C1CO

PubChem CID 11412385
CAS 215868-81-8
Molecular Weight (g/mol) 127.15
MDL Number MFCD09966168
SMILES CCN1N=CN=C1CO
Synonym 1-ethyl-1h-1,2,4-triazol-5-yl methanol,2-ethyl-1,2,4-triazol-3-yl methanol,2-ethyl-2h-1,2,4-triazol-3-yl methanol,1h-1,2,4-triazole-5-methanol, 1-ethyl,2-ethyl-2h-1,2,4 triazol-3-yl methanol,1h-1,2,4-triazole-5-methanol,1-ethyl,1-ethyl-5-hydroxymethyl-1,2,4-triazole,1-ethyl-1,2,4-triazol-5-yl methan-1-ol,2-ethyl-2h-1,2,4 triazol-3-yl-methanol
InChI Key ZQYXCGFXZPLEKX-UHFFFAOYSA-N
Molecular Formula C5H9N3O
7

2-(Benzylamino)-1,3-thiazole-5-carboxylic acid, ≥95%, Thermo Scientific™

CAS: 342405-23-6 Molecular Formula: C11H10N2O2S Molecular Weight (g/mol): 234.27 MDL Number: MFCD03086200 InChI Key: REVWBJBCAIBQGE-UHFFFAOYSA-N Synonym: 2-benzylamino-1,3-thiazole-5-carboxylic acid,maybridge3_004319,2-benzylamino thiazole-5-carboxylic acid,5-thiazolecarboxylicacid, 2-phenylmethyl amino PubChem CID: 2779647 IUPAC Name: 2-(benzylamino)-1,3-thiazole-5-carboxylic acid SMILES: OC(=O)C1=CN=C(NCC2=CC=CC=C2)S1

PubChem CID 2779647
CAS 342405-23-6
Molecular Weight (g/mol) 234.27
MDL Number MFCD03086200
SMILES OC(=O)C1=CN=C(NCC2=CC=CC=C2)S1
Synonym 2-benzylamino-1,3-thiazole-5-carboxylic acid,maybridge3_004319,2-benzylamino thiazole-5-carboxylic acid,5-thiazolecarboxylicacid, 2-phenylmethyl amino
IUPAC Name 2-(benzylamino)-1,3-thiazole-5-carboxylic acid
InChI Key REVWBJBCAIBQGE-UHFFFAOYSA-N
Molecular Formula C11H10N2O2S
8

2-Methyl-2H-indazole-3-carbaldehyde, 97%, Thermo Scientific™

CAS: 34252-54-5 Molecular Formula: C9H8N2O Molecular Weight (g/mol): 160.18 MDL Number: MFCD00839530 InChI Key: SMWLSZQHLMZHHV-UHFFFAOYSA-N Synonym: 2-methyl-2h-indazole-3-carbaldehyde,2-methyl-3-formylindazole,2h-indazole-3-carboxaldehyde,2-methyl PubChem CID: 818117 IUPAC Name: 2-methylindazole-3-carbaldehyde SMILES: CN1N=C2C=CC=CC2=C1C=O

PubChem CID 818117
CAS 34252-54-5
Molecular Weight (g/mol) 160.18
MDL Number MFCD00839530
SMILES CN1N=C2C=CC=CC2=C1C=O
Synonym 2-methyl-2h-indazole-3-carbaldehyde,2-methyl-3-formylindazole,2h-indazole-3-carboxaldehyde,2-methyl
IUPAC Name 2-methylindazole-3-carbaldehyde
InChI Key SMWLSZQHLMZHHV-UHFFFAOYSA-N
Molecular Formula C9H8N2O
9

3-(Chloromethyl)-1-methyl-5-thien-2-yl-1H-pyrazole, ≥97%, Thermo Scientific™

CAS: 876316-61-9 Molecular Formula: C9H9ClN2S Molecular Weight (g/mol): 212.70 MDL Number: MFCD08435883 InChI Key: ODLZAEGCJDMPOT-UHFFFAOYSA-N Synonym: 3-chloromethyl-1-methyl-5-thien-2-yl-1h-pyrazole,3-chloromethyl-1-methyl-5-thiophen-2-yl pyrazole,1h-pyrazole,3-chloromethyl-1-methyl-5-2-thienyl,3-chloromethyl-1-methyl-5-thiophen-2-yl-1h-pyrazole,2-3-chloromethyl-1-methylpyrazol-5-yl thiophene PubChem CID: 18525807 IUPAC Name: 3-(chloromethyl)-1-methyl-5-thiophen-2-ylpyrazole SMILES: CN1N=C(CCl)C=C1C1=CC=CS1

PubChem CID 18525807
CAS 876316-61-9
Molecular Weight (g/mol) 212.70
MDL Number MFCD08435883
SMILES CN1N=C(CCl)C=C1C1=CC=CS1
Synonym 3-chloromethyl-1-methyl-5-thien-2-yl-1h-pyrazole,3-chloromethyl-1-methyl-5-thiophen-2-yl pyrazole,1h-pyrazole,3-chloromethyl-1-methyl-5-2-thienyl,3-chloromethyl-1-methyl-5-thiophen-2-yl-1h-pyrazole,2-3-chloromethyl-1-methylpyrazol-5-yl thiophene
IUPAC Name 3-(chloromethyl)-1-methyl-5-thiophen-2-ylpyrazole
InChI Key ODLZAEGCJDMPOT-UHFFFAOYSA-N
Molecular Formula C9H9ClN2S
10

2-(Chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole, ≥95%, Thermo Scientific™

CAS: 287197-95-9 Molecular Formula: C10H9ClN2O Molecular Weight (g/mol): 208.645 MDL Number: MFCD00662318 InChI Key: JDAULQMOFMANSL-UHFFFAOYSA-N Synonym: 2-chloromethyl-5-4-methylphenyl-1,3,4-oxadiazole,5-chloromethyl-2-4-methylphenyl-1,3,4-oxadiazole,1,3,4-oxadiazole, 2-chloromethyl-5-4-methylphenyl,1,3,4-oxadiazole,2-chloromethyl-5-4-methylphenyl,2-chloromethyl-5-p-tolyl-1,3,4 oxadiazole,2-chloromethyl-5-p-tolyl-1,3,4-oxadiazole,1,3,4 oxadiazole, 2-chloromethyl-5-p-tolyl PubChem CID: 736973 IUPAC Name: 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole SMILES: CC1=CC=C(C=C1)C2=NN=C(O2)CCl

PubChem CID 736973
CAS 287197-95-9
Molecular Weight (g/mol) 208.645
MDL Number MFCD00662318
SMILES CC1=CC=C(C=C1)C2=NN=C(O2)CCl
Synonym 2-chloromethyl-5-4-methylphenyl-1,3,4-oxadiazole,5-chloromethyl-2-4-methylphenyl-1,3,4-oxadiazole,1,3,4-oxadiazole, 2-chloromethyl-5-4-methylphenyl,1,3,4-oxadiazole,2-chloromethyl-5-4-methylphenyl,2-chloromethyl-5-p-tolyl-1,3,4 oxadiazole,2-chloromethyl-5-p-tolyl-1,3,4-oxadiazole,1,3,4 oxadiazole, 2-chloromethyl-5-p-tolyl
IUPAC Name 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
InChI Key JDAULQMOFMANSL-UHFFFAOYSA-N
Molecular Formula C10H9ClN2O
11

5-(tert-Butyl)-3-(chloromethyl)-1,2,4-oxadiazole, 95+%, Thermo Scientific™

CAS: 175205-41-1 Molecular Formula: C7H11ClN2O Molecular Weight (g/mol): 174.628 InChI Key: AIVSLDAXUIRICJ-UHFFFAOYSA-N PubChem CID: 2796738 IUPAC Name: 5-tert-butyl-3-(chloromethyl)-1,2,4-oxadiazole SMILES: CC(C)(C)C1=NC(=NO1)CCl

PubChem CID 2796738
CAS 175205-41-1
Molecular Weight (g/mol) 174.628
SMILES CC(C)(C)C1=NC(=NO1)CCl
IUPAC Name 5-tert-butyl-3-(chloromethyl)-1,2,4-oxadiazole
InChI Key AIVSLDAXUIRICJ-UHFFFAOYSA-N
Molecular Formula C7H11ClN2O
12

4-Methyl-2-pyrid-4-yl-1,3-thiazole-5-carbonyl chloride hydrochloride, 90%, Thermo Scientific™

CAS: 953408-88-3 Molecular Formula: C10H8Cl2N2OS Molecular Weight (g/mol): 275.147 MDL Number: MFCD09879910 InChI Key: XERFFSPGBNKEDT-UHFFFAOYSA-N Synonym: 4-methyl-2-pyrid-4-yl-1,3-thiazole-5-carbonyl chloride hydrochloride,4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl chloride hydrochloride,4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl chloride-hydrogen chloride 1/1,5-thiazolecarbonylchloride, 4-methyl-2-4-pyridinyl-, hydrochloride 1:1 PubChem CID: 24229588 IUPAC Name: 4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl chloride;hydrochloride SMILES: CC1=C(SC(=N1)C2=CC=NC=C2)C(=O)Cl.Cl

PubChem CID 24229588
CAS 953408-88-3
Molecular Weight (g/mol) 275.147
MDL Number MFCD09879910
SMILES CC1=C(SC(=N1)C2=CC=NC=C2)C(=O)Cl.Cl
Synonym 4-methyl-2-pyrid-4-yl-1,3-thiazole-5-carbonyl chloride hydrochloride,4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl chloride hydrochloride,4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl chloride-hydrogen chloride 1/1,5-thiazolecarbonylchloride, 4-methyl-2-4-pyridinyl-, hydrochloride 1:1
IUPAC Name 4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl chloride;hydrochloride
InChI Key XERFFSPGBNKEDT-UHFFFAOYSA-N
Molecular Formula C10H8Cl2N2OS
13

5-Methyl-2-phenyl-1,3-oxazole-4-carbaldehyde, 97%, Thermo Scientific™

CAS: 70170-23-9 Molecular Formula: C11H9NO2 Molecular Weight (g/mol): 187.20 MDL Number: MFCD08435848 InChI Key: JEXONSMPSXTJFF-UHFFFAOYSA-N Synonym: 5-methyl-2-phenyloxazole-4-carbaldehyde,4-oxazolecarboxaldehyde,5-methyl-2-phenyl,4-oxazolecarboxaldehyde, 5-methyl-2-phenyl PubChem CID: 12471041 IUPAC Name: 5-methyl-2-phenyl-1,3-oxazole-4-carbaldehyde SMILES: CC1=C(C=O)N=C(O1)C1=CC=CC=C1

PubChem CID 12471041
CAS 70170-23-9
Molecular Weight (g/mol) 187.20
MDL Number MFCD08435848
SMILES CC1=C(C=O)N=C(O1)C1=CC=CC=C1
Synonym 5-methyl-2-phenyloxazole-4-carbaldehyde,4-oxazolecarboxaldehyde,5-methyl-2-phenyl,4-oxazolecarboxaldehyde, 5-methyl-2-phenyl
IUPAC Name 5-methyl-2-phenyl-1,3-oxazole-4-carbaldehyde
InChI Key JEXONSMPSXTJFF-UHFFFAOYSA-N
Molecular Formula C11H9NO2
14

(5-Phenyl-1,3-oxazol-4-yl)methanol, ≥95%, Thermo Scientific™

CAS: 352018-88-3 Molecular Formula: C10H9NO2 Molecular Weight (g/mol): 175.187 MDL Number: MFCD03086105 InChI Key: LVHWTAMRDRDXJP-UHFFFAOYSA-N Synonym: 5-phenyloxazol-4-yl methanol,5-phenyl-1,3-oxazol-4-yl methanol,5-phenyl-1,3-oxazole-4-methanol,4-oxazolemethanol,5-phenyl,5-phenyl-4-oxazolyl methanol,5-phenyl-oxazol-4-yl-methanol,5-phenyl-1,3-oxazol-4-yl methan-1-ol PubChem CID: 2776302 IUPAC Name: (5-phenyl-1,3-oxazol-4-yl)methanol SMILES: C1=CC=C(C=C1)C2=C(N=CO2)CO

PubChem CID 2776302
CAS 352018-88-3
Molecular Weight (g/mol) 175.187
MDL Number MFCD03086105
SMILES C1=CC=C(C=C1)C2=C(N=CO2)CO
Synonym 5-phenyloxazol-4-yl methanol,5-phenyl-1,3-oxazol-4-yl methanol,5-phenyl-1,3-oxazole-4-methanol,4-oxazolemethanol,5-phenyl,5-phenyl-4-oxazolyl methanol,5-phenyl-oxazol-4-yl-methanol,5-phenyl-1,3-oxazol-4-yl methan-1-ol
IUPAC Name (5-phenyl-1,3-oxazol-4-yl)methanol
InChI Key LVHWTAMRDRDXJP-UHFFFAOYSA-N
Molecular Formula C10H9NO2
15

2-(2-Methyl-1,3-thiazol-4-yl)aniline, 95%, Thermo Scientific™

CAS: 305811-38-5 Molecular Formula: C10H10N2S Molecular Weight (g/mol): 190.264 MDL Number: MFCD09965287 InChI Key: AJFBHXXQTQAILP-UHFFFAOYSA-N Synonym: 2-2-methyl-1,3-thiazol-4-yl aniline,2-2-methyl-4-thiazolyl aniline,2-2-methylthiazol-4-yl aniline,2-2-methyl-1,3-thiazol-4-yl phenylamine,2-2-methyl-1,3-thiazol-4-yl phenyl amine PubChem CID: 22493281 IUPAC Name: 2-(2-methyl-1,3-thiazol-4-yl)aniline SMILES: CC1=NC(=CS1)C2=CC=CC=C2N

PubChem CID 22493281
CAS 305811-38-5
Molecular Weight (g/mol) 190.264
MDL Number MFCD09965287
SMILES CC1=NC(=CS1)C2=CC=CC=C2N
Synonym 2-2-methyl-1,3-thiazol-4-yl aniline,2-2-methyl-4-thiazolyl aniline,2-2-methylthiazol-4-yl aniline,2-2-methyl-1,3-thiazol-4-yl phenylamine,2-2-methyl-1,3-thiazol-4-yl phenyl amine
IUPAC Name 2-(2-methyl-1,3-thiazol-4-yl)aniline
InChI Key AJFBHXXQTQAILP-UHFFFAOYSA-N
Molecular Formula C10H10N2S