3-fluoro-5-[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzonitrile

• ChemBase ID: 645350
• Molecular Formular: C18H16FN5
• Molecular Mass: 321.3515432
• Monoisotopic Mass: 321.13897376
• SMILES: n1c(n(nc1C(C)C)c1cc(ncc1)C)c1cc(C#N)cc(c1)F
• Canonical SMILES: N#Cc1cc(F)cc(c1)c1nc(nn1c1ccnc(c1)C)C(C)C
• InChI: InChI=1S/C18H16FN5/c1-11(2)17-22-18(14-7-13(10-20)8-15(19)9-14)24(23-17)16-4-5-21-12(3)6-16/h4-9,11H,1-3H3
• InChIKey: FTKPVIDFFCOBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5554402
• LogD (pH = 7.4): 3.365533
• Log P: 4.0412507
• Molar Refractivity: 100.8938 cm^3
• Polarizability: 34.58035 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -4.8
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 3