1-(4-methylphenyl)-1H-1,2,4-triazole-3,5-diol

• ChemBase ID: 806598
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n1(nc(nc1O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(nc1O)O
• InChI: InChI=1S/C9H9N3O2/c1-6-2-4-7(5-3-6)12-9(14)10-8(13)11-12/h2-5H,1H3,(H2,10,11,13,14)
• InChIKey: QSKPQYVBBGCKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1H-1,2,4-triazole-3,5-diol
• IUPAC Traditional name: 1-(4-methylphenyl)-1,2,4-triazole-3,5-diol
• Synonyms: 1-(4-METHYLPHENYL)-1H-1,2,4-TRIAZOLE-3,5-DIOL

CALCULATED PROPERTIES

• Acid pKa: 8.086884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6407723
• LogD (pH = 7.4): 2.5625105
• Log P: 2.6418715
• Molar Refractivity: 52.0161 cm^3
• Polarizability: 19.51638 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%