N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide

• ChemBase ID: 230350
• Molecular Formular: C16H24N4O2S2
• Molecular Mass: 368.51736
• Monoisotopic Mass: 368.13406803
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)CC(C)C
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1CC(C)C)S)CC
• InChI: InChI=1S/C16H24N4O2S2/c1-5-19(6-2)24(21,22)14-9-7-8-13(10-14)15-17-18-16(23)20(15)11-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,18,23)
• InChIKey: LQUAGBSCHVJCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-3-[4-(2-methylpropyl)-5-sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
• Synonyms: N,N-Diethyl-3-(4-isobutyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03653059
• PubChem SID: 164286260
• PubChem CID: 2375953

CALCULATED PROPERTIES

• Acid pKa: 7.5777082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9279916
• LogD (pH = 7.4): 2.7210045
• Log P: 2.9315295
• Molar Refractivity: 111.9031 cm^3
• Polarizability: 39.527397 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.556

Product Information

• Purity: 95%