N-(4-tert-butylphenyl)-2-{[5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

• ChemBase ID: 96722
• Molecular Formular: C26H23ClF3N5OS
• Molecular Mass: 546.0069296
• Monoisotopic Mass: 545.12639372
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SCC(=O)Nc1ccc(cc1)C(C)(C)C)c1ccc(nc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)CSc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl
• InChI: InChI=1S/C26H23ClF3N5OS/c1-25(2,3)17-8-10-19(11-9-17)32-22(36)15-37-24-34-33-23(16-7-12-21(27)31-14-16)35(24)20-6-4-5-18(13-20)26(28,29)30/h4-14H,15H2,1-3H3,(H,32,36)
• InChIKey: YQWBFKGOFYYNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)-2-{[5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)-2-{[5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl}acetamide
• Synonyms: N1-[4-(tert-butyl)phenyl]-2-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)acetamide

Database IDs

• MDL Number: MFCD00275141
• PubChem SID: 162083371
• PubChem CID: 2781976

CALCULATED PROPERTIES

• Acid pKa: 13.851017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.5479813
• LogD (pH = 7.4): 6.5479994
• Log P: 6.548
• Molar Refractivity: 164.4147 cm^3
• Polarizability: 53.650764 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false