4-[1-(propan-2-yl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase ID: 552421
• Molecular Formular: C12H13F3N4
• Molecular Mass: 270.2536296
• Monoisotopic Mass: 270.1092311
• SMILES: c1(nc(nn1C(C)C)c1ccncc1)CC(F)(F)F
• Canonical SMILES: CC(n1nc(nc1CC(F)(F)F)c1ccncc1)C
• InChI: InChI=1S/C12H13F3N4/c1-8(2)19-10(7-12(13,14)15)17-11(18-19)9-3-5-16-6-4-9/h3-6,8H,7H2,1-2H3
• InChIKey: VLNNGUPLURUMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7893226
• LogD (pH = 7.4): 2.7904823
• Log P: 2.7904973
• Molar Refractivity: 86.5572 cm^3
• Polarizability: 23.967037 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -3.52
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4