AG0018WY

138624-97-2 | 1-Benzyl-1H-1,2,4-triazole-3-carboxylic acid

AG0018WY

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CAS Number	138624-97-2
Catalog Number	AG0018WY(AGN-PC-0NKQ0A)
Chemical Name	1-Benzyl-1H-1,2,4-triazole-3-carboxylic acid
IUPAC Name	1-benzyl-1,2,4-triazole-3-carboxylic acid
InChI	InChI=1S/C10H9N3O2/c14-10(15)9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)
InChI Key	NECVCOZCCWXGLH-UHFFFAOYSA-N
MDL Number	MFCD13191550
Molecular Formula	C10H9N3O2
Molecular Weight	203.1974
SMILES	C(C1=CC=CC=C1)N1N=C(N=C1)C(=O)O
Synonyms	1-Benzyl-1H-1,2,4-triazole-3-carboxylic acid, 138624-97-2, 1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID, 1-(PHENYLMETHYL)-, SCHEMBL1414358, DTXSID60577127, NECVCOZCCWXGLH-UHFFFAOYSA-N, MFCD13191550, ZINC95093157, AKOS015995527, DS-6927, RL01679, AK131389, AJ-132251, 4CH-004864, 1-benzyl-1H-[1,2,4]triazole-3-carboxylic acid, 1-BENZYL-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID, J-504639, 1-(Phenylmethyl)-1H-1,2,4-triazole-3-carboxylic acid,

Complexity	229
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	203.069g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	203.201g/mol
Monoisotopic Mass	203.069g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	68A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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