3-[(2-methoxyphenyl)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 484438
• Molecular Formular: C15H15F3N6O
• Molecular Mass: 352.3144096
• Monoisotopic Mass: 352.12594379
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)Cn1cnnc1)CC(F)(F)F
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)Cn1cnnc1)CC(F)(F)F
• InChI: InChI=1S/C15H15F3N6O/c1-25-12-5-3-2-4-11(12)6-13-21-14(7-23-9-19-20-10-23)24(22-13)8-15(16,17)18/h2-5,9-10H,6-8H2,1H3
• InChIKey: CIILEVKGRXFWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)methyl]-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[(2-methoxyphenyl)methyl]-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 3-(2-methoxybenzyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.572533
• LogD (pH = 7.4): 1.5728763
• Log P: 1.5728807
• Molar Refractivity: 97.4024 cm^3
• Polarizability: 30.450523 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -3.22
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 7