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1016-57-5 | 1H-1,2,4-Triazole-3-carboxylic acid, 5-methyl-1-phenyl-
CAS No: 1016-57-5 Catalog No: AG0004Y5 MDL No:MFCD11053232
Product Description
Catalog Number:
AG0004Y5
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 5-methyl-1-phenyl-
CAS Number:
1016-57-5
Molecular Formula:
C10H9N3O2
Molecular Weight:
203.1974
MDL Number:
MFCD11053232
IUPAC Name:
5-methyl-1-phenyl-1,2,4-triazole-3-carboxylic acid
InChI:
InChI=1S/C10H9N3O2/c1-7-11-9(10(14)15)12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)
InChI Key:
XPBATPBRNKFEPI-UHFFFAOYSA-N
SMILES:
OC(=O)c1nn(c(n1)C)c1ccccc1
Properties
Complexity:
241
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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