1-phenyl-1H-1,2,3-triazol-4-ol

• ChemBase ID: 250194
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1n(cc(n1)O)c1ccccc1
• Canonical SMILES: Oc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C8H7N3O/c12-8-6-11(10-9-8)7-4-2-1-3-5-7/h1-6,12H
• InChIKey: AKEMHTSFDJVQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,2,3-triazol-4-ol
• IUPAC Traditional name: 1-phenyl-1,2,3-triazol-4-ol
• Synonyms: 1-phenyl-1H-1,2,3-triazol-4-ol

Database IDs

• CAS Number: 90004-10-7
• MDL Number: MFCD07343857
• PubChem SID: 164306104
• PubChem CID: 7130778

CALCULATED PROPERTIES

• Acid pKa: 6.6682453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9414598
• LogD (pH = 7.4): 1.2298536
• Log P: 1.9690807
• Molar Refractivity: 45.0711 cm^3
• Polarizability: 17.13641 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%