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

• ChemBase ID: 86826
• Molecular Formular: C20H22ClN5OS
• Molecular Mass: 415.93958
• Monoisotopic Mass: 415.12335903
• SMILES: n1(c(nnc1SCC(=O)Nc1ccc(cc1)C(C)(C)C)c1ccc(nc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)CSc1nnc(n1C)c1ccc(nc1)Cl
• InChI: InChI=1S/C20H22ClN5OS/c1-20(2,3)14-6-8-15(9-7-14)23-17(27)12-28-19-25-24-18(26(19)4)13-5-10-16(21)22-11-13/h5-11H,12H2,1-4H3,(H,23,27)
• InChIKey: QEINSJYNUDXFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)-2-{[5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)-2-{[5-(6-chloropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}acetamide
• Synonyms: N-(4-tert-Butylphenyl)-2-{[5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide

Database IDs

• MDL Number: MFCD00278600
• PubChem SID: 162073942
• PubChem CID: 2800396

CALCULATED PROPERTIES

• Acid pKa: 13.851081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.20776
• LogD (pH = 7.4): 4.207794
• Log P: 4.2077947
• Molar Refractivity: 128.3441 cm^3
• Polarizability: 44.16584 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant