2-{[5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-chloro-3-nitrophenyl)ethan-1-one

• ChemBase ID: 86427
• Molecular Formular: C20H19ClN4O3S
• Molecular Mass: 430.90786
• Monoisotopic Mass: 430.08663917
• SMILES: [nH]1c(nnc1SCC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)CSc1nnc([nH]1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H19ClN4O3S/c1-20(2,3)14-7-4-12(5-8-14)18-22-19(24-23-18)29-11-17(26)13-6-9-15(21)16(10-13)25(27)28/h4-10H,11H2,1-3H3,(H,22,23,24)
• InChIKey: ZQOLFPVWUSEOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-chloro-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-{[5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-chloro-3-nitrophenyl)ethanone
• Synonyms: 2-({5-[4-(tert-butyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-1-(4-chloro-3-nitrophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00663328
• PubChem SID: 162073543
• PubChem CID: 2798865

CALCULATED PROPERTIES

• Acid pKa: 8.345844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.240912
• LogD (pH = 7.4): 5.2009068
• Log P: 5.241535
• Molar Refractivity: 127.4075 cm^3
• Polarizability: 44.003067 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false