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

• ChemBase ID: 245864
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1n(cnc1CO)c1ccccc1
• Canonical SMILES: OCc1ncn(n1)c1ccccc1
• InChI: InChI=1S/C9H9N3O/c13-6-9-10-7-12(11-9)8-4-2-1-3-5-8/h1-5,7,13H,6H2
• InChIKey: XWBLAPAPAJWPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22055870
• PubChem SID: 164301774
• PubChem CID: 15707889

CALCULATED PROPERTIES

• Acid pKa: 13.407699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0044091
• LogD (pH = 7.4): 1.0044194
• Log P: 1.00442
• Molar Refractivity: 49.9204 cm^3
• Polarizability: 18.976826 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.165

Product Information

• Purity: 95%