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

• ChemBase ID: 798673
• Molecular Formular: C10H6BrF3N4O3
• Molecular Mass: 367.0788496
• Monoisotopic Mass: 365.95753673
• SMILES: n1n(c(=O)n(c1C)C(F)F)c1c(cc(c(c1)[N+](=O)[O-])Br)F
• Canonical SMILES: Fc1cc(Br)c(cc1n1nc(n(c1=O)C(F)F)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H6BrF3N4O3/c1-4-15-17(10(19)16(4)9(13)14)8-3-7(18(20)21)5(11)2-6(8)12/h2-3,9H,1H3
• InChIKey: VAFDVJVPVDZHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 111992-11-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3236492
• LogD (pH = 7.4): 3.3236492
• Log P: 3.3236492
• Molar Refractivity: 66.9052 cm^3
• Polarizability: 24.792654 Å^3
• Polar Surface Area: 79.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%