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1245644-79-4 | 1H-1,2,4-Triazole-3-carboxylic acid, 1-(2-methylphenyl)-
CAS No: 1245644-79-4 Catalog No: AG000M9X MDL No:
Product Description
Catalog Number:
AG000M9X
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-(2-methylphenyl)-
CAS Number:
1245644-79-4
Molecular Formula:
C10H9N3O2
Molecular Weight:
203.1974
IUPAC Name:
1-(2-methylphenyl)-1,2,4-triazole-3-carboxylic acid
InChI:
InChI=1S/C10H9N3O2/c1-7-4-2-3-5-8(7)13-6-11-9(12-13)10(14)15/h2-6H,1H3,(H,14,15)
InChI Key:
KOVQMQWLQDYPAR-UHFFFAOYSA-N
SMILES:
Cc1ccccc1n1cnc(n1)C(=O)O
Properties
Complexity:
247
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:
2
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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