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

• ChemBase ID: 230799
• Molecular Formular: C19H19F3N4O2S2
• Molecular Mass: 456.5049696
• Monoisotopic Mass: 456.09015253
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N(CC)CC)ccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1c1cccc(c1)C(F)(F)F)S)CC
• InChI: InChI=1S/C19H19F3N4O2S2/c1-3-25(4-2)30(27,28)16-10-5-7-13(11-16)17-23-24-18(29)26(17)15-9-6-8-14(12-15)19(20,21)22/h5-12H,3-4H2,1-2H3,(H,24,29)
• InChIKey: QLYCRAKDGTZRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949050
• PubChem SID: 164286709
• PubChem CID: 2341188

CALCULATED PROPERTIES

• Acid pKa: 7.1491523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8175082
• LogD (pH = 7.4): 3.4037793
• Log P: 3.8269
• Molar Refractivity: 134.2295 cm^3
• Polarizability: 43.53845 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.876

Product Information

• Purity: 95%