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

• ChemBase ID: 114375
• Molecular Formular: C13H11ClN4
• Molecular Mass: 258.70624
• Monoisotopic Mass: 258.06722405
• SMILES: n12c(nnc1ccc(n2)Cl)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C13H11ClN4/c1-2-9-3-5-10(6-4-9)13-16-15-12-8-7-11(14)17-18(12)13/h3-8H,2H2,1H3
• InChIKey: JBQIXASNQIAGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11540495
• PubChem SID: 162100593
• PubChem CID: 43327014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4994705
• LogD (pH = 7.4): 3.4995027
• Log P: 3.4995031
• Molar Refractivity: 94.5997 cm^3
• Polarizability: 27.325693 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.741

Product Information

• Purity: 95+%