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

• ChemBase ID: 798672
• Molecular Formular: C9H7BrFN3O
• Molecular Mass: 272.0737832
• Monoisotopic Mass: 270.97565208
• SMILES: [nH]1n(c(=O)nc1C)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)n1[nH]c(nc1=O)C
• InChI: InChI=1S/C9H7BrFN3O/c1-5-12-9(15)14(13-5)8-3-2-6(10)4-7(8)11/h2-4H,1H3,(H,12,13,15)
• InChIKey: CGFGUJRUOGAXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 111992-09-7

CALCULATED PROPERTIES

• Acid pKa: 4.9140706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9796129
• LogD (pH = 7.4): 0.49106917
• Log P: 1.5412607
• Molar Refractivity: 66.094 cm^3
• Polarizability: 20.94214 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%