1-phenyl-1H-1,2,4-triazole-3,5-diol

• ChemBase ID: 816236
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1(nc(nc1O)O)c1ccccc1
• Canonical SMILES: Oc1nc(nn1c1ccccc1)O
• InChI: InChI=1S/C8H7N3O2/c12-7-9-8(13)11(10-7)6-4-2-1-3-5-6/h1-5H,(H2,9,10,12,13)
• InChIKey: WFYLHMAYBQLBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,2,4-triazole-3,5-diol
• IUPAC Traditional name: 1-phenyl-1,2,4-triazole-3,5-diol
• Synonyms: 1-PHENYL-1H-1,2,4-TRIAZOLE-3,5-DIOL

Database IDs

• CAS Number: 6942-46-7

CALCULATED PROPERTIES

• Acid pKa: 8.086886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1273508
• LogD (pH = 7.4): 2.0490897
• Log P: 2.1284502
• Molar Refractivity: 46.9749 cm^3
• Polarizability: 17.758753 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%