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

• ChemBase ID: 86470
• Molecular Formular: C21H21ClN4O3S
• Molecular Mass: 444.93444
• Monoisotopic Mass: 444.10228923
• SMILES: [nH]1c(nnc1SCC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)c1nnc([nH]1)SCC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C21H21ClN4O3S/c1-2-3-4-5-14-6-8-15(9-7-14)20-23-21(25-24-20)30-13-19(27)16-10-11-17(22)18(12-16)26(28)29/h6-12H,2-5,13H2,1H3,(H,23,24,25)
• InChIKey: RBZWHHRWKYUYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00662609
• PubChem SID: 162073586
• PubChem CID: 2798999

CALCULATED PROPERTIES

• Acid pKa: 8.350971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.9875574
• LogD (pH = 7.4): 5.9479957
• Log P: 5.988175
• Molar Refractivity: 132.1868 cm^3
• Polarizability: 45.840614 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false