1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-ol

• ChemBase ID: 266500
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1(ncnc1)c1ccc(cc1)C(O)C
• Canonical SMILES: CC(c1ccc(cc1)n1ncnc1)O
• InChI: InChI=1S/C10H11N3O/c1-8(14)9-2-4-10(5-3-9)13-7-11-6-12-13/h2-8,14H,1H3
• InChIKey: ACPLFDFHFDDHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[4-(1,2,4-triazol-1-yl)phenyl]ethanol
• Synonyms: 1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD08442525
• PubChem SID: 164322410
• PubChem CID: 16769342

CALCULATED PROPERTIES

• Acid pKa: 14.852134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0216721
• LogD (pH = 7.4): 1.0217687
• Log P: 1.0217699
• Molar Refractivity: 54.8285 cm^3
• Polarizability: 20.81479 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%