6-hydrazinyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 123866
• Molecular Formular: C6H5F3N6
• Molecular Mass: 218.1393096
• Monoisotopic Mass: 218.05277885
• SMILES: n12c(nnc1ccc(n2)NN)C(F)(F)F
• Canonical SMILES: NNc1ccc2n(n1)c(nn2)C(F)(F)F
• InChI: InChI=1S/C6H5F3N6/c7-6(8,9)5-13-12-4-2-1-3(11-10)14-15(4)5/h1-2H,10H2,(H,11,14)
• InChIKey: UWPXGNHYTITSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydrazinyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-hydrazinyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-hydrazinyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• PubChem SID: 162218219
• PubChem CID: 612763

CALCULATED PROPERTIES

• Acid pKa: 18.203344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9307666
• LogD (pH = 7.4): 0.93391496
• Log P: 0.93401444
• Molar Refractivity: 59.4609 cm^3
• Polarizability: 15.626597 Å^3
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true