1-(3,4-difluorophenyl)-3-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole

• ChemBase ID: 415052
• Molecular Formular: C14H14F2N6
• Molecular Mass: 304.2979664
• Monoisotopic Mass: 304.12480092
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(c(cc1)F)F)c1ncn[nH]1
• Canonical SMILES: CC(Cc1nn(c(n1)c1ncn[nH]1)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C14H14F2N6/c1-8(2)5-12-19-14(13-17-7-18-20-13)22(21-12)9-3-4-10(15)11(16)6-9/h3-4,6-8H,5H2,1-2H3,(H,17,18,20)
• InChIKey: GEZNDDDZQWTKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-3-(2-methylpropyl)-5-(2H-1,2,4-triazol-3-yl)-1,2,4-triazole
• Synonyms: 2-(3,4-difluorophenyl)-5-isobutyl-2H,2'H-3,3'-bi-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.955244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5201242
• LogD (pH = 7.4): 2.9893892
• Log P: 3.534664
• Molar Refractivity: 100.356 cm^3
• Polarizability: 28.76021 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -4.51
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4