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1368893-06-4 | 1H-1,2,4-Triazole-3-carboxylic acid, 4,5-dihydro-4-methyl-5-oxo-1-phenyl-
CAS No: 1368893-06-4 Catalog No: AG0012JF MDL No:
Product Description
Catalog Number:
AG0012JF
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 4,5-dihydro-4-methyl-5-oxo-1-phenyl-
CAS Number:
1368893-06-4
Molecular Formula:
C10H9N3O3
Molecular Weight:
219.1968
IUPAC Name:
4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxylic acid
InChI:
InChI=1S/C10H9N3O3/c1-12-8(9(14)15)11-13(10(12)16)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)
InChI Key:
DSMSDGQRQMZQBI-UHFFFAOYSA-N
SMILES:
OC(=O)c1nn(c(=O)n1C)c1ccccc1
Properties
Complexity:
347
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.064g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.2g/mol
Monoisotopic Mass:
219.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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