1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl}propan-2-one

• ChemBase ID: 796284
• Molecular Formular: C12H10F3N3O
• Molecular Mass: 269.2225096
• Monoisotopic Mass: 269.07759662
• SMILES: C(C(=O)C)c1nn(cn1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: CC(=O)Cc1ncn(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O/c1-8(19)5-11-16-7-18(17-11)10-4-2-3-9(6-10)12(13,14)15/h2-4,6-7H,5H2,1H3
• InChIKey: ZAPHZXDUUQDNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl}propan-2-one
• IUPAC Traditional name: 1-{1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}propan-2-one
• Synonyms: 1-(1-(3-(TrifluoroMethyl)phenyl)-1H-1,2,4-triazol-3-yl)propan-2-one

Database IDs

• CAS Number: 1346809-34-4

CALCULATED PROPERTIES

• Acid pKa: 12.360671
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.942083
• LogD (pH = 7.4): 2.942107
• Log P: 2.9421122
• Molar Refractivity: 64.0871 cm^3
• Polarizability: 23.264956 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%