3-(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 231913
• Molecular Formular: C10H13N5O2S2
• Molecular Mass: 299.37252
• Monoisotopic Mass: 299.05106668
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(C)C)ccc1)N
• Canonical SMILES: Nn1c(S)nnc1c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H13N5O2S2/c1-14(2)19(16,17)8-5-3-4-7(6-8)9-12-13-10(18)15(9)11/h3-6H,11H2,1-2H3,(H,13,18)
• InChIKey: WYZQOLSGUNXYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(4-amino-5-sulfanyl-1,2,4-triazol-3-yl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-(4-Amino-5-mercapto-4H-[1,2,4]triazol-3-yl)-N,N-dimethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03985192
• PubChem SID: 164287823
• PubChem CID: 2440034

CALCULATED PROPERTIES

• Acid pKa: 7.380647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22117616
• LogD (pH = 7.4): -0.5097867
• Log P: -0.21566454
• Molar Refractivity: 89.6598 cm^3
• Polarizability: 29.736898 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%