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

• ChemBase ID: 92512
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1cncn1c1cc(ccc1)CO
• Canonical SMILES: OCc1cccc(c1)n1cncn1
• InChI: InChI=1S/C9H9N3O/c13-5-8-2-1-3-9(4-8)12-7-10-6-11-12/h1-4,6-7,13H,5H2
• InChIKey: KUSZGGXHHOYFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,2,4-triazol-1-yl)phenyl]methanol
• IUPAC Traditional name: [3-(1,2,4-triazol-1-yl)phenyl]methanol
• Synonyms: [3-(1H-1,2,4-triazol-1-yl)phenyl]methanol; [3-(1H-1,2,4-Triazol-1-yl)phenyl]methanol 95%

Database IDs

• CAS Number: 868755-55-9
• MDL Number: MFCD08271897
• PubChem SID: 162079210
• PubChem CID: 20485344

CALCULATED PROPERTIES

• Acid pKa: 15.002728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60509706
• LogD (pH = 7.4): 0.6051937
• Log P: 0.6051949
• Molar Refractivity: 50.4097 cm^3
• Polarizability: 18.973646 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72°C

Product Information

• Purity: 95%