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

• ChemBase ID: 256835
• Molecular Formular: C3H5N3O3S
• Molecular Mass: 163.1551
• Monoisotopic Mass: 163.00516204
• SMILES: c1(S(=O)(=O)O)n(cnn1)C
• Canonical SMILES: Cn1cnnc1S(=O)(=O)O
• InChI: InChI=1S/C3H5N3O3S/c1-6-2-4-5-3(6)10(7,8)9/h2H,1H3,(H,7,8,9)
• InChIKey: JXBIWKLGRGUOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29982-43-2
• MDL Number: MFCD02707957
• PubChem SID: 164312745
• PubChem CID: 3612213

CALCULATED PROPERTIES

• Acid pKa: -4.2781534
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.383419
• LogD (pH = 7.4): -3.3931167
• Log P: -1.1890674
• Molar Refractivity: 34.2215 cm^3
• Polarizability: 12.939 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -4.084

Product Information

• Purity: 95%