4-[2-ethoxy-5-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 497782
• Molecular Formular: C11H10F3N3O
• Molecular Mass: 257.2118096
• Monoisotopic Mass: 257.07759662
• SMILES: n1(c2cc(C(F)(F)F)ccc2OCC)cnnc1
• Canonical SMILES: CCOc1ccc(cc1n1cnnc1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3O/c1-2-18-10-4-3-8(11(12,13)14)5-9(10)17-6-15-16-7-17/h3-7H,2H2,1H3
• InChIKey: PPTYVTDAPSPWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole
• Synonyms: 4-[2-ethoxy-5-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8528137
• LogD (pH = 7.4): 1.8529422
• Log P: 1.8529438
• Molar Refractivity: 71.4081 cm^3
• Polarizability: 22.05434 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -2.94
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3