2-[1-(2-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 566007
• Molecular Formular: C13H13F3N4O2
• Molecular Mass: 314.2631296
• Monoisotopic Mass: 314.09906034
• SMILES: n1(c(nc(n1)CC(=O)N)CC(F)(F)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CC(F)(F)F)CC(=O)N
• InChI: InChI=1S/C13H13F3N4O2/c1-22-9-5-3-2-4-8(9)20-12(7-13(14,15)16)18-11(19-20)6-10(17)21/h2-5H,6-7H2,1H3,(H2,17,21)
• InChIKey: HSDRDWZPRFSDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9166721
• LogD (pH = 7.4): 1.9166834
• Log P: 1.9166837
• Molar Refractivity: 72.8478 cm^3
• Polarizability: 26.944874 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -2.98
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6