3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole

• ChemBase ID: 570504
• Molecular Formular: C13H10F3N5
• Molecular Mass: 293.2472096
• Monoisotopic Mass: 293.08883001
• SMILES: c1(nc(n[nH]1)c1cc(c2n(ncc2)C)ccc1)C(F)(F)F
• Canonical SMILES: Cn1nccc1c1cccc(c1)c1n[nH]c(n1)C(F)(F)F
• InChI: InChI=1S/C13H10F3N5/c1-21-10(5-6-17-21)8-3-2-4-9(7-8)11-18-12(20-19-11)13(14,15)16/h2-7H,1H3,(H,18,19,20)
• InChIKey: GFAMHEXELYYHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[3-(2-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
• Synonyms: 3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Log P: 3.1409297
• Molar Refractivity: 93.6986 cm^3
• Polarizability: 27.060635 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.925532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1252658
• LogD (pH = 7.4): 2.5758216

供应商提供(Chembridge)

• Log P: 2.58
• LOG S: -3.54
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1