(diphenyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 260419
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1(c(nnc1CO)c1ccccc1)c1ccccc1
• Canonical SMILES: OCc1nnc(n1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H13N3O/c19-11-14-16-17-15(12-7-3-1-4-8-12)18(14)13-9-5-2-6-10-13/h1-10,19H,11H2
• InChIKey: QFLSXOVPLRTIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (diphenyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (4,5-diphenyl-4H-1,2,4-triazol-3-yl)methanol

Database IDs

• MDL Number: MFCD12197201
• PubChem SID: 164316329
• PubChem CID: 45791579

CALCULATED PROPERTIES

• Acid pKa: 13.778037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.564267
• LogD (pH = 7.4): 1.5642993
• Log P: 1.5643
• Molar Refractivity: 95.4671 cm^3
• Polarizability: 29.293844 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.715

Product Information

• Purity: 95%