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

• ChemBase ID: 114381
• Molecular Formular: C9H12N6
• Molecular Mass: 204.23178
• Monoisotopic Mass: 204.11234441
• SMILES: n12nc(N3CCNCC3)ccc1nnc2
• Canonical SMILES: N1CCN(CC1)c1ccc2n(n1)cnn2
• InChI: InChI=1S/C9H12N6/c1-2-9(14-5-3-10-4-6-14)13-15-7-11-12-8(1)15/h1-2,7,10H,3-6H2
• InChIKey: RZINTGMACQMYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652736
• PubChem SID: 162099618
• PubChem CID: 45496235

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0818
• LogD (pH = 7.4): -1.4960315
• Log P: -0.140906
• Molar Refractivity: 69.4873 cm^3
• Polarizability: 20.835266 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.446
• Hydrophobicity(logP): -0.683

Product Information

• Purity: 95%; 95+%