2-[3-(pyridin-4-yl)-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 573628
• Molecular Formular: C16H13F3N4O
• Molecular Mass: 334.2958296
• Monoisotopic Mass: 334.10414572
• SMILES: n1c(nn(c1Cc1c(c(c(cc1)F)F)F)CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1Cc1ccc(c(c1F)F)F)c1ccncc1
• InChI: InChI=1S/C16H13F3N4O/c17-12-2-1-11(14(18)15(12)19)9-13-21-16(22-23(13)7-8-24)10-3-5-20-6-4-10/h1-6,24H,7-9H2
• InChIKey: GYNRIZZLIHCBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-4-yl)-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(pyridin-4-yl)-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[3-pyridin-4-yl-5-(2,3,4-trifluorobenzyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Polarizability: 30.35526 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.387055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5565882
• LogD (pH = 7.4): 2.5578008
• Log P: 2.5578163
• Molar Refractivity: 103.4938 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.12