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

• ChemBase ID: 80656
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1(c2ccccc2)nc(CO)c(n1)C
• Canonical SMILES: OCc1nn(nc1C)c1ccccc1
• InChI: InChI=1S/C10H11N3O/c1-8-10(7-14)12-13(11-8)9-5-3-2-4-6-9/h2-6,14H,7H2,1H3
• InChIKey: VYHJVMFMRIGUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13322-19-5
• MDL Number: MFCD02682048
• PubChem SID: 162067776
• PubChem CID: 563195

CALCULATED PROPERTIES

• Acid pKa: 13.660593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6885994
• LogD (pH = 7.4): 0.68859977
• Log P: 0.6886
• Molar Refractivity: 64.5528 cm^3
• Polarizability: 20.728325 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%