N-(4-chlorophenyl)-3-{5-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}benzene-1-sulfonamide

• ChemBase ID: 230930
• Molecular Formular: C21H14ClF3N4O2S2
• Molecular Mass: 510.9396696
• Monoisotopic Mass: 510.01988005
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1cccc(c1)c1nnc(n1c1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C21H14ClF3N4O2S2/c22-15-7-9-16(10-8-15)28-33(30,31)18-6-1-3-13(11-18)19-26-27-20(32)29(19)17-5-2-4-14(12-17)21(23,24)25/h1-12,28H,(H,27,32)
• InChIKey: IRJIYSRMINUYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-3-{5-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}benzene-1-sulfonamide
• IUPAC Traditional name: N-(4-chlorophenyl)-3-{5-sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}benzenesulfonamide
• Synonyms: N-(4-Chloro-phenyl)-3-[5-mercapto-4-(3-trifluoromethyl-phenyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonamide

Database IDs

• MDL Number: MFCD03951067
• PubChem SID: 164286840
• PubChem CID: 2375069

CALCULATED PROPERTIES

• Acid pKa: 6.9824924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.081448
• LogD (pH = 7.4): 4.4707675
• Log P: 5.0951
• Molar Refractivity: 144.418 cm^3
• Polarizability: 47.648357 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.087

Product Information

• Purity: 95%