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

• ChemBase ID: 230287
• Molecular Formular: C18H19N5O4S2
• Molecular Mass: 433.50456
• Monoisotopic Mass: 433.08784611
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1c1ccc(cc1)[N+](=O)[O-])S)CC
• InChI: InChI=1S/C18H19N5O4S2/c1-3-21(4-2)29(26,27)16-7-5-6-13(12-16)17-19-20-18(28)22(17)14-8-10-15(11-9-14)23(24)25/h5-12H,3-4H2,1-2H3,(H,20,28)
• InChIKey: FTJCEMDTXLKLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03479992
• PubChem SID: 164286197
• PubChem CID: 2356952

CALCULATED PROPERTIES

• Acid pKa: 7.2270837
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.889831
• LogD (pH = 7.4): 2.519448
• Log P: 2.8977
• Molar Refractivity: 135.5805 cm^3
• Polarizability: 44.39496 Å^3
• Polar Surface Area: 113.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.737

Product Information

• Purity: 95%