1-{3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazine

• ChemBase ID: 114383
• Molecular Formular: C11H16N6
• Molecular Mass: 232.28494
• Monoisotopic Mass: 232.14364454
• SMILES: n12nc(N3CCNCC3)ccc1nnc2CC
• Canonical SMILES: CCc1nnc2n1nc(cc2)N1CCNCC1
• InChI: InChI=1S/C11H16N6/c1-2-9-13-14-10-3-4-11(15-17(9)10)16-7-5-12-6-8-16/h3-4,12H,2,5-8H2,1H3
• InChIKey: XXKUUQOTRUNVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazine
• IUPAC Traditional name: 1-{3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazine
• Synonyms: 3-ethyl-6-piperazin-1-yl[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• MDL Number: MFCD16652737
• PubChem SID: 162099660
• PubChem CID: 45496236

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.257237
• LogD (pH = 7.4): -0.67028266
• Log P: 0.68269455
• Molar Refractivity: 78.5549 cm^3
• Polarizability: 24.427263 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.361

Product Information

• Purity: 95+%