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

• ChemBase ID: 114384
• Molecular Formular: C12H16N6
• Molecular Mass: 244.29564
• Monoisotopic Mass: 244.14364454
• SMILES: n12c(nnc2ccc(n1)N1CCNCC1)C1CC1
• Canonical SMILES: N1CCN(CC1)c1ccc2n(n1)c(nn2)C1CC1
• InChI: InChI=1S/C12H16N6/c1-2-9(1)12-15-14-10-3-4-11(16-18(10)12)17-7-5-13-6-8-17/h3-4,9,13H,1-2,5-8H2
• InChIKey: ZFBFGOBNSQJGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652738
• PubChem SID: 162100575
• PubChem CID: 45496237

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.177896
• LogD (pH = 7.4): -0.59097886
• Log P: 0.76195496
• Molar Refractivity: 81.3272 cm^3
• Polarizability: 25.542356 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.237

Product Information

• Purity: 95+%