4-(2,4-difluorophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 798689
• Molecular Formular: C8H5F2N3O
• Molecular Mass: 197.1416064
• Monoisotopic Mass: 197.04006824
• SMILES: n1[nH]c(=O)n(c1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cn[nH]c1=O
• InChI: InChI=1S/C8H5F2N3O/c9-5-1-2-7(6(10)3-5)13-4-11-12-8(13)14/h1-4H,(H,12,14)
• InChIKey: IGHMHZJJAIEXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 155431-40-6

CALCULATED PROPERTIES

• Acid pKa: 9.394252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5584301
• LogD (pH = 7.4): 1.5544333
• Log P: 1.5584812
• Molar Refractivity: 43.7822 cm^3
• Polarizability: 15.9396 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%