3-(2-phenylethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 598634
• Molecular Formular: C12H12F3N3
• Molecular Mass: 255.2389896
• Monoisotopic Mass: 255.09833206
• SMILES: n1c([nH]nc1CCc1ccccc1)CC(F)(F)F
• Canonical SMILES: FC(Cc1[nH]nc(n1)CCc1ccccc1)(F)F
• InChI: InChI=1S/C12H12F3N3/c13-12(14,15)8-11-16-10(17-18-11)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17,18)
• InChIKey: KHJATBSLOIWLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-phenylethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• Synonyms: 3-(2-phenylethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.570778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6109521
• LogD (pH = 7.4): 3.5838752
• Log P: 3.6114159
• Molar Refractivity: 62.8669 cm^3
• Polarizability: 22.283903 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.14
• LOG S: -2.89
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4