2,3,3-trichloro-N-(5-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-1H-1,2,4-triazol-3-yl)prop-2-enamide

• ChemBase ID: 95373
• Molecular Formular: C12H5Cl3F3N5O3S
• Molecular Mass: 462.6190096
• Monoisotopic Mass: 460.91307775
• SMILES: n1c([nH]nc1NC(=O)C(=C(Cl)Cl)Cl)Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: ClC(=C(C(=O)Nc1n[nH]c(n1)Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F)Cl)Cl
• InChI: InChI=1S/C12H5Cl3F3N5O3S/c13-7(8(14)15)9(24)19-10-20-11(22-21-10)27-6-2-1-4(12(16,17)18)3-5(6)23(25)26/h1-3H,(H2,19,20,21,22,24)
• InChIKey: WNSPOSBKCBSVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00109940
• PubChem SID: 162082022
• PubChem CID: 5214536

CALCULATED PROPERTIES

• Acid pKa: 7.0504475
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.086053
• LogD (pH = 7.4): 4.610856
• Log P: 5.097812
• Molar Refractivity: 109.0229 cm^3
• Polarizability: 34.665928 Å^3
• Polar Surface Area: 116.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false