3-(2-methoxyethyl)-1-phenyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

• ChemBase ID: 865350
• Molecular Formular: C14H16F3N3O
• Molecular Mass: 299.2915496
• Monoisotopic Mass: 299.12454681
• SMILES: n1(c(nc(n1)CCOC)CCC(F)(F)F)c1ccccc1
• Canonical SMILES: COCCc1nc(n(n1)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O/c1-21-10-8-12-18-13(7-9-14(15,16)17)20(19-12)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
• InChIKey: WHHYKGCXZXBICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-phenyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-phenyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
• Synonyms: 3-(2-methoxyethyl)-1-phenyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.171147
• LogD (pH = 7.4): 3.1713173
• Log P: 3.1713195
• Molar Refractivity: 73.8229 cm^3
• Polarizability: 27.358767 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -3.96
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7