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

• ChemBase ID: 230313
• Molecular Formular: C16H15FN4O2S2
• Molecular Mass: 378.4443032
• Monoisotopic Mass: 378.06204596
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(C)C)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H15FN4O2S2/c1-20(2)25(22,23)14-5-3-4-11(10-14)15-18-19-16(24)21(15)13-8-6-12(17)7-9-13/h3-10H,1-2H3,(H,19,24)
• InChIKey: WZTDLWJUGHDBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03480242
• PubChem SID: 164286223
• PubChem CID: 2357219

CALCULATED PROPERTIES

• Acid pKa: 7.352278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3926797
• LogD (pH = 7.4): 2.0864534
• Log P: 2.3986
• Molar Refractivity: 118.975 cm^3
• Polarizability: 38.498108 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.072

Product Information

• Purity: 95%