1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 92097
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1c(n(c2ccccc2)c(=O)n1C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C10H9N3O3/c1-12-10(16)13(8(11-12)9(14)15)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)
• InChIKey: KZBYOBPYQMGMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-oxo-4-phenyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 1-Methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid; 4,5-Dihydro-1-methyl-5-oxo-4-phenyl-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09787515
• PubChem SID: 162078795
• PubChem CID: 26967593

CALCULATED PROPERTIES

• Acid pKa: 2.5120485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3736386
• LogD (pH = 7.4): -2.0058079
• Log P: 1.5050464
• Molar Refractivity: 54.5315 cm^3
• Polarizability: 20.624626 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true