diphenyl-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 231847
• Molecular Formular: C15H11N3O2
• Molecular Mass: 265.26674
• Monoisotopic Mass: 265.08512661
• SMILES: c1(nc(n(n1)c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(n(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H11N3O2/c19-15(20)13-16-14(11-7-3-1-4-8-11)18(17-13)12-9-5-2-6-10-12/h1-10H,(H,19,20)
• InChIKey: RBJKFWPNGGRTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: diphenyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 1,5-Diphenyl-1H-[1,2,4]triazole-3-carboxylic acid

Database IDs

• CAS Number: 24058-92-2
• MDL Number: MFCD02679989
• PubChem SID: 164287757
• PubChem CID: 735580

CALCULATED PROPERTIES

• Acid pKa: 2.7605786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9629378
• LogD (pH = 7.4): 0.092742614
• Log P: 3.646563
• Molar Refractivity: 85.6125 cm^3
• Polarizability: 29.134212 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 4.225

Product Information

• Purity: 95%