4-(4H-1,2,4-triazol-4-yl)benzene-1-sulfonic acid

• ChemBase ID: 28525
• Molecular Formular: C8H7N3O3S
• Molecular Mass: 225.22448
• Monoisotopic Mass: 225.0208121
• SMILES: S(=O)(=O)(c1ccc(n2cnnc2)cc1)O
• Canonical SMILES: OS(=O)(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C8H7N3O3S/c12-15(13,14)8-3-1-7(2-4-8)11-5-9-10-6-11/h1-6H,(H,12,13,14)
• InChIKey: MVVMDKDHQCZXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4H-1,2,4-triazol-4-yl)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(1,2,4-triazol-4-yl)benzenesulfonic acid
• Synonyms: 4-(4H-1,2,4-Triazol-4-yl)benzenesulfonic acid

Database IDs

• MDL Number: MFCD09972034
• PubChem SID: 160991832
• PubChem CID: 13861836

CALCULATED PROPERTIES

• Acid pKa: -2.2782164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4882698
• LogD (pH = 7.4): -3.5201776
• Log P: -1.1352462
• Molar Refractivity: 64.8451 cm^3
• Polarizability: 21.186554 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false