N-(5-amino-4H-1,2,4-triazol-3-yl)benzenesulfonamide

• ChemBase ID: 259075
• Molecular Formular: C8H9N5O2S
• Molecular Mass: 239.25436
• Monoisotopic Mass: 239.04769555
• SMILES: S(=O)(=O)(Nc1[nH]c(nn1)N)c1ccccc1
• Canonical SMILES: Nc1nnc([nH]1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H9N5O2S/c9-7-10-8(12-11-7)13-16(14,15)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13)
• InChIKey: FNBSLOOXCPRTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-4H-1,2,4-triazol-3-yl)benzenesulfonamide
• IUPAC Traditional name: N-(5-amino-4H-1,2,4-triazol-3-yl)benzenesulfonamide
• Synonyms: N-(5-amino-4H-1,2,4-triazol-3-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD11857936
• PubChem SID: 164314985
• PubChem CID: 13772883

CALCULATED PROPERTIES

• Acid pKa: 5.9520087
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19549416
• LogD (pH = 7.4): -0.9191671
• Log P: -0.07843652
• Molar Refractivity: 59.7082 cm^3
• Polarizability: 22.371403 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 305°C
• Hydrophobicity(logP): 0.46

Product Information

• Purity: 95%