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

• ChemBase ID: 79178
• Molecular Formular: C10H5Cl3N6O3S
• Molecular Mass: 395.6091
• Monoisotopic Mass: 393.92094209
• SMILES: n1c(Sc2ncccc2[N+](=O)[O-])[nH]nc1NC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)Nc1n[nH]c(n1)Sc1ncccc1[N+](=O)[O-])Cl)Cl
• InChI: InChI=1S/C10H5Cl3N6O3S/c11-5(6(12)13)7(20)15-9-16-10(18-17-9)23-8-4(19(21)22)2-1-3-14-8/h1-3H,(H2,15,16,17,18,20)
• InChIKey: KLUYOVFUADTMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00109938
• PubChem SID: 162043941
• PubChem CID: 4300045

CALCULATED PROPERTIES

• Acid pKa: 6.849544
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5782256
• LogD (pH = 7.4): 2.9747114
• Log P: 3.596749
• Molar Refractivity: 101.2058 cm^3
• Polarizability: 32.38831 Å^3
• Polar Surface Area: 129.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true