2,3,3-trichloro-N-{5-[(2-chloro-6-nitrophenyl)sulfanyl]-1H-1,2,4-triazol-3-yl}prop-2-enamide

• ChemBase ID: 79180
• Molecular Formular: C11H5Cl4N5O3S
• Molecular Mass: 429.0661
• Monoisotopic Mass: 426.88672077
• SMILES: n1c([nH]nc1NC(=O)C(=C(Cl)Cl)Cl)Sc1c(cccc1[N+](=O)[O-])Cl
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Nc1n[nH]c(n1)Sc1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H5Cl4N5O3S/c12-4-2-1-3-5(20(22)23)7(4)24-11-17-10(18-19-11)16-9(21)6(13)8(14)15/h1-3H,(H2,16,17,18,19,21)
• InChIKey: ZHKOCHWBZBGWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-{5-[(2-chloro-6-nitrophenyl)sulfanyl]-1H-1,2,4-triazol-3-yl}prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-{5-[(2-chloro-6-nitrophenyl)sulfanyl]-1H-1,2,4-triazol-3-yl}prop-2-enamide
• Synonyms: N1-{5-[(2-chloro-6-nitrophenyl)thio]-1H-1,2,4-triazol-3-yl}-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00109941
• PubChem SID: 162043943
• PubChem CID: 3770456

CALCULATED PROPERTIES

• Acid pKa: 7.017663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.811341
• LogD (pH = 7.4): 4.3158975
• Log P: 4.8240085
• Molar Refractivity: 107.854 cm^3
• Polarizability: 35.17298 Å^3
• Polar Surface Area: 116.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true