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1245649-64-2 | 1H-1,2,4-Triazole-3-carboxylic acid, 1-(3-methylphenyl)-
CAS No: 1245649-64-2 Catalog No: AG000MD6 MDL No:
Product Description
Catalog Number:
AG000MD6
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-(3-methylphenyl)-
CAS Number:
1245649-64-2
Molecular Formula:
C10H9N3O2
Molecular Weight:
203.1974
IUPAC Name:
1-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid
InChI:
InChI=1S/C10H9N3O2/c1-7-3-2-4-8(5-7)13-6-11-9(12-13)10(14)15/h2-6H,1H3,(H,14,15)
InChI Key:
HIJJTAAPZVJPOC-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)n1cnc(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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