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

• ChemBase ID: 271324
• Molecular Formular: C10H14N6
• Molecular Mass: 218.25836
• Monoisotopic Mass: 218.12799448
• SMILES: n12nc(N3C(CNCC3)C)ccc1nnc2
• Canonical SMILES: CC1CNCCN1c1ccc2n(n1)cnn2
• InChI: InChI=1S/C10H14N6/c1-8-6-11-4-5-15(8)10-3-2-9-13-12-7-16(9)14-10/h2-3,7-8,11H,4-6H2,1H3
• InChIKey: FGMTUAJIUMTLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838657
• PubChem SID: 164327234
• PubChem CID: 54592587

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7267685
• LogD (pH = 7.4): -1.2057699
• Log P: 0.275669
• Molar Refractivity: 73.9061 cm^3
• Polarizability: 22.669558 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.164

Product Information

• Purity: 95%