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

• ChemBase ID: 86472
• Molecular Formular: C10H8ClN5O3S
• Molecular Mass: 313.72022
• Monoisotopic Mass: 313.00363782
• SMILES: [N+](=O)(c1cc(ccc1Cl)C(=O)CSc1nnc([nH]1)N)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)CSc1nnc([nH]1)N
• InChI: InChI=1S/C10H8ClN5O3S/c11-6-2-1-5(3-7(6)16(18)19)8(17)4-20-10-13-9(12)14-15-10/h1-3H,4H2,(H3,12,13,14,15)
• InChIKey: WWIQWSUNGCLGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00662611
• PubChem SID: 162073588
• PubChem CID: 2799003

CALCULATED PROPERTIES

• Acid pKa: 9.342231
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5263858
• LogD (pH = 7.4): 1.5226917
• Log P: 1.5270326
• Molar Refractivity: 77.8137 cm^3
• Polarizability: 27.784664 Å^3
• Polar Surface Area: 130.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true