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

• ChemBase ID: 230305
• Molecular Formular: C20H24N4O2S2
• Molecular Mass: 416.56016
• Monoisotopic Mass: 416.13406803
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)CCc1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1CCc1ccccc1)S)CC
• InChI: InChI=1S/C20H24N4O2S2/c1-3-23(4-2)28(25,26)18-12-8-11-17(15-18)19-21-22-20(27)24(19)14-13-16-9-6-5-7-10-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,27)
• InChIKey: KKSZTGUVOUDGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03476320
• PubChem SID: 164286215
• PubChem CID: 2346386

CALCULATED PROPERTIES

• Acid pKa: 7.6412253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6972945
• LogD (pH = 7.4): 3.5126462
• Log P: 3.7003608
• Molar Refractivity: 127.5265 cm^3
• Polarizability: 45.35601 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.561

Product Information

• Purity: 95%