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

• ChemBase ID: 230354
• Molecular Formular: C18H20N4O2S2
• Molecular Mass: 388.507
• Monoisotopic Mass: 388.1027679
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)c1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1c1ccccc1)S)CC
• InChI: InChI=1S/C18H20N4O2S2/c1-3-21(4-2)26(23,24)16-12-8-9-14(13-16)17-19-20-18(25)22(17)15-10-6-5-7-11-15/h5-13H,3-4H2,1-2H3,(H,20,25)
• InChIKey: WPDFLIJDHVEPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02712873
• PubChem SID: 164286264
• PubChem CID: 2330614

CALCULATED PROPERTIES

• Acid pKa: 7.5625463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9404294
• LogD (pH = 7.4): 2.7250881
• Log P: 2.9441
• Molar Refractivity: 128.2558 cm^3
• Polarizability: 42.50765 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.985

Product Information

• Purity: 95%