4-methyl-5-phenyl-4H-1,2,4-triazole-3-sulfonic acid

• ChemBase ID: 74016
• Molecular Formular: C9H9N3O3S
• Molecular Mass: 239.25106
• Monoisotopic Mass: 239.03646216
• SMILES: n1(c(nnc1c1ccccc1)S(=O)(=O)O)C
• Canonical SMILES: Cn1c(nnc1S(=O)(=O)O)c1ccccc1
• InChI: InChI=1S/C9H9N3O3S/c1-12-8(7-5-3-2-4-6-7)10-11-9(12)16(13,14)15/h2-6H,1H3,(H,13,14,15)
• InChIKey: JLHXPIOHZDOODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-phenyl-4H-1,2,4-triazole-3-sulfonic acid
• IUPAC Traditional name: 4-methyl-5-phenyl-1,2,4-triazole-3-sulfonic acid
• Synonyms: 4-Methyl-5-phenyl-4H-1,2,4-triazole-3-sulphonic acid

Database IDs

• MDL Number: MFCD04035652
• PubChem SID: 162038935
• PubChem CID: 7016171

CALCULATED PROPERTIES

• Acid pKa: -3.3908489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3673046
• LogD (pH = 7.4): -1.368457
• Log P: 0.3363401
• Molar Refractivity: 69.3231 cm^3
• Polarizability: 22.96157 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true