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

• ChemBase ID: 285073
• Molecular Formular: C11H15N5
• Molecular Mass: 217.2703
• Monoisotopic Mass: 217.13274551
• SMILES: n12c(nnc1ccc(n2)C)C1CCNCC1
• Canonical SMILES: Cc1ccc2n(n1)c(nn2)C1CCNCC1
• InChI: InChI=1S/C11H15N5/c1-8-2-3-10-13-14-11(16(10)15-8)9-4-6-12-7-5-9/h2-3,9,12H,4-7H2,1H3
• InChIKey: HOKCVVJGZZQDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16169043
• PubChem SID: 180670604
• PubChem CID: 56828709

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1659145
• LogD (pH = 7.4): -2.426681
• Log P: 0.05053375
• Molar Refractivity: 73.4536 cm^3
• Polarizability: 23.206804 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.111

Product Information

• Purity: 95%