5-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 612383
• Molecular Formular: C14H16F3N3O2
• Molecular Mass: 315.2909496
• Monoisotopic Mass: 315.11946143
• SMILES: n1(c(nc(n1)C)Cc1c(cc(cc1)OC)OC)CC(F)(F)F
• Canonical SMILES: COc1cc(OC)ccc1Cc1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C14H16F3N3O2/c1-9-18-13(20(19-9)8-14(15,16)17)6-10-4-5-11(21-2)7-12(10)22-3/h4-5,7H,6,8H2,1-3H3
• InChIKey: DSTSNTZXYHFTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 5-(2,4-dimethoxybenzyl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7540534
• LogD (pH = 7.4): 2.7543154
• Log P: 2.7543187
• Molar Refractivity: 86.299 cm^3
• Polarizability: 27.40699 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.58
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6