2,6-dimethoxy-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase ID: 338560
• Molecular Formular: C10H9F3N4O2
• Molecular Mass: 274.1992696
• Monoisotopic Mass: 274.06776021
• SMILES: c1(nc(n[nH]1)c1c(nc(cc1)OC)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(c(n1)OC)c1n[nH]c(n1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4O2/c1-18-6-4-3-5(8(14-6)19-2)7-15-9(17-16-7)10(11,12)13/h3-4H,1-2H3,(H,15,16,17)
• InChIKey: QHUSKISCJCBPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC Traditional name: 2,6-dimethoxy-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
• Synonyms: 2,6-dimethoxy-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.599117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8601418
• LogD (pH = 7.4): 2.0988474
• Log P: 2.892436
• Molar Refractivity: 71.178 cm^3
• Polarizability: 22.040722 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -3.58
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 4