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

• ChemBase ID: 92516
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: OCc1cccc(c1)Cn1ncnc1
• Canonical SMILES: OCc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C10H11N3O/c14-6-10-3-1-2-9(4-10)5-13-8-11-7-12-13/h1-4,7-8,14H,5-6H2
• InChIKey: PZRKSBSNVMSIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanol
• IUPAC Traditional name: [3-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
• Synonyms: [3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanol; {3-[(1H-1,2,4-Triazol-1-yl)methyl]phenyl}methanol; 3-[(1H-1,2,4-Triazol-1-yl)methyl]benzyl alcohol 97%

Database IDs

• CAS Number: 871825-54-6
• MDL Number: MFCD08271929
• PubChem SID: 162079214
• PubChem CID: 18525775

CALCULATED PROPERTIES

• Acid pKa: 15.004235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67148703
• LogD (pH = 7.4): 0.6717068
• Log P: 0.6717096
• Molar Refractivity: 65.564 cm^3
• Polarizability: 20.064053 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55.5-58.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%