2-(4-bromo-2-fluoro-5-nitrophenyl)-5-methyl-2,3-dihydro-1H-1,2,4-triazol-3-one

• ChemBase ID: 798669
• Molecular Formular: C9H6BrFN4O3
• Molecular Mass: 317.0713432
• Monoisotopic Mass: 315.96073029
• SMILES: [nH]1n(c(=O)nc1C)c1c(cc(c(c1)[N+](=O)[O-])Br)F
• Canonical SMILES: Fc1cc(Br)c(cc1n1[nH]c(nc1=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H6BrFN4O3/c1-4-12-9(16)14(13-4)8-3-7(15(17)18)5(10)2-6(8)11/h2-3H,1H3,(H,12,13,16)
• InChIKey: WXMYAHCQEDYPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-fluoro-5-nitrophenyl)-5-methyl-2,3-dihydro-1H-1,2,4-triazol-3-one
• IUPAC Traditional name: 2-(4-bromo-2-fluoro-5-nitrophenyl)-5-methyl-1H-1,2,4-triazol-3-one
• Synonyms: 2-(4-bromo-2-fluoro-5-nitrophenyl)-1,2-dihydro-5-methyl-3h-1,2,4-triazol-3-one

Database IDs

• CAS Number: 100563-50-6

CALCULATED PROPERTIES

• Acid pKa: 4.8855095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90406287
• LogD (pH = 7.4): 0.43013197
• Log P: 1.4812448
• Molar Refractivity: 72.4145 cm^3
• Polarizability: 23.094496 Å^3
• Polar Surface Area: 87.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%