6-chloro-3-(2-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 114373
• Molecular Formular: C13H11ClN4O
• Molecular Mass: 274.70564
• Monoisotopic Mass: 274.06213867
• SMILES: n12c(nnc1ccc(n2)Cl)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C13H11ClN4O/c1-2-19-10-6-4-3-5-9(10)13-16-15-12-8-7-11(14)17-18(12)13/h3-8H,2H2,1H3
• InChIKey: PCTDFQCJUHZHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(2-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-chloro-3-(2-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: 6-chloro-3-(2-ethoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• MDL Number: MFCD12557915
• PubChem SID: 162101125
• PubChem CID: 43327002

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7406325
• LogD (pH = 7.4): 2.7406495
• Log P: 2.7406497
• Molar Refractivity: 96.1693 cm^3
• Polarizability: 28.098656 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.263

Product Information

• Purity: 95+%