ethyl 1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 796289
• Molecular Formular: C12H10F3N3O2
• Molecular Mass: 285.2219096
• Monoisotopic Mass: 285.07251124
• SMILES: n1(nc(nc1)C(=O)OCC)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ncn(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O2/c1-2-20-11(19)10-16-7-18(17-10)9-5-3-4-8(6-9)12(13,14)15/h3-7H,2H2,1H3
• InChIKey: RHJKBQPPUGZIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
• Synonyms: Ethyl 1-(3-(trifluoroMethyl)phenyl)-1H-1,2,4-triazole-3-carboxylate

Database IDs

• CAS Number: 1245643-77-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8768313
• LogD (pH = 7.4): 2.8768313
• Log P: 2.8768313
• Molar Refractivity: 66.0023 cm^3
• Polarizability: 24.031525 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%