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

• ChemBase ID: 114357
• Molecular Formular: C11H6Cl2N4
• Molecular Mass: 265.09814
• Monoisotopic Mass: 263.99695157
• SMILES: n12c(nnc1ccc(n2)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C11H6Cl2N4/c12-8-3-1-7(2-4-8)11-15-14-10-6-5-9(13)16-17(10)11/h1-6H
• InChIKey: KKQKNWMRZMYDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03307758
• PubChem SID: 162100658
• PubChem CID: 706622

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1455274
• LogD (pH = 7.4): 3.1455574
• Log P: 3.1455576
• Molar Refractivity: 89.7623 cm^3
• Polarizability: 25.626263 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.56

Product Information

• Purity: 95+%