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

• ChemBase ID: 123539
• Molecular Formular: C8H12N6
• Molecular Mass: 192.22108
• Monoisotopic Mass: 192.11234441
• SMILES: n12c(nnc1ccc(n2)NN)C(C)C
• Canonical SMILES: NNc1ccc2n(n1)c(nn2)C(C)C
• InChI: InChI=1S/C8H12N6/c1-5(2)8-12-11-7-4-3-6(10-9)13-14(7)8/h3-5H,9H2,1-2H3,(H,10,13)
• InChIKey: ZJVWWCKFBSPSDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217892
• PubChem CID: 45494512

CALCULATED PROPERTIES

• Acid pKa: 18.345686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0415988
• LogD (pH = 7.4): 1.0451152
• Log P: 1.045208
• Molar Refractivity: 67.6521 cm^3
• Polarizability: 19.543795 Å^3
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true