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

• ChemBase ID: 114371
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: n12c(nnc1ccc(n2)Cl)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C12H9ClN4/c1-8-3-2-4-9(7-8)12-15-14-11-6-5-10(13)16-17(11)12/h2-7H,1H3
• InChIKey: CYXIEKHYQSGBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182586
• PubChem SID: 162099177
• PubChem CID: 43144400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.054904
• LogD (pH = 7.4): 3.054934
• Log P: 3.0549345
• Molar Refractivity: 89.9987 cm^3
• Polarizability: 25.487549 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.303

Product Information

• Purity: 95+%