1H-1,2,4-triazole-3-sulfonamide

• ChemBase ID: 63565
• Molecular Formular: C2H4N4O2S
• Molecular Mass: 148.14376
• Monoisotopic Mass: 148.00549639
• SMILES: [nH]1cnc(S(=O)(=O)N)n1
• Canonical SMILES: NS(=O)(=O)c1n[nH]cn1
• InChI: InChI=1S/C2H4N4O2S/c3-9(7,8)2-4-1-5-6-2/h1H,(H2,3,7,8)(H,4,5,6)
• InChIKey: WXJWETDFIWKUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,4-triazole-3-sulfonamide; 4H-1,2,4-triazole-3-sulfonamide
• IUPAC Traditional name: 1H-1,2,4-triazole-3-sulfonamide; 4H-1,2,4-triazole-3-sulfonamide
• Synonyms: 1H-1,2,4-Triazole-3-sulfonamide; 4H-1,2,4-triazole-3-sulfonamide

Database IDs

• CAS Number: 89517-96-4
• MDL Number: MFCD18207305
• PubChem SID: 162029304
• PubChem CID: 21797096

CALCULATED PROPERTIES

• Acid pKa: 4.682406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.474723
• LogD (pH = 7.4): -2.8003106
• Log P: -1.8153951
• Molar Refractivity: 30.8602 cm^3
• Polarizability: 11.828886 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -1.455

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%