(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 241337
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1(c(nnc1CO)c1ccccc1)C
• Canonical SMILES: OCc1nnc(n1C)c1ccccc1
• InChI: InChI=1S/C10H11N3O/c1-13-9(7-14)11-12-10(13)8-5-3-2-4-6-8/h2-6,14H,7H2,1H3
• InChIKey: VRKWWEQIJSSGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11844932
• PubChem SID: 164297247
• PubChem CID: 11528485

CALCULATED PROPERTIES

• Acid pKa: 13.822407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44852108
• LogD (pH = 7.4): 0.44858614
• Log P: 0.44858712
• Molar Refractivity: 65.3702 cm^3
• Polarizability: 20.748283 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.021

Product Information

• Purity: 95%