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

• ChemBase ID: 101290
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1cnn(c1)Cc1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1Cn1cncn1
• InChI: InChI=1S/C10H11N3O/c14-6-10-4-2-1-3-9(10)5-13-8-11-7-12-13/h1-4,7-8,14H,5-6H2
• InChIKey: OYFLAXVFVKLQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanol
• IUPAC Traditional name: [2-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
• Synonyms: [2-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanol

Database IDs

• CAS Number: 884507-25-9
• MDL Number: MFCD09025844
• PubChem SID: 162087061
• PubChem CID: 18525816

CALCULATED PROPERTIES

• Acid pKa: 14.957405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6714871
• LogD (pH = 7.4): 0.6717068
• Log P: 0.6717096
• Molar Refractivity: 65.564 cm^3
• Polarizability: 20.064354 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%