3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

• ChemBase ID: 455093
• Molecular Formular: C13H7F3N6
• Molecular Mass: 304.2300896
• Monoisotopic Mass: 304.06842891
• SMILES: n12n3c(nnc3)ccc2nnc1c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1nnc2n1n1cnnc1cc2)(F)F
• InChI: InChI=1S/C13H7F3N6/c14-13(15,16)9-3-1-2-8(6-9)12-20-19-11-5-4-10-18-17-7-21(10)22(11)12/h1-7H
• InChIKey: HQVWJYPVKZWWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• Synonyms: 1-[3-(trifluoromethyl)phenyl]bis[1,2,4]triazolo[3,4-f:4',3'-b]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.218858
• LogD (pH = 7.4): 2.218923
• Log P: 2.2189238
• Molar Refractivity: 105.2905 cm^3
• Polarizability: 25.933622 Å^3
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.1
• LOG S: -2.81
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 1