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

• ChemBase ID: 114364
• Molecular Formular: C11H6ClFN4
• Molecular Mass: 248.6435432
• Monoisotopic Mass: 248.02650211
• SMILES: n12c(nnc1ccc(n2)Cl)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc2n1nc(Cl)cc2
• InChI: InChI=1S/C11H6ClFN4/c12-9-4-5-10-14-15-11(17(10)16-9)7-2-1-3-8(13)6-7/h1-6H
• InChIKey: GHWZNGPMUKVBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182585
• PubChem SID: 162100592
• PubChem CID: 43144397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6841884
• LogD (pH = 7.4): 2.6842146
• Log P: 2.684215
• Molar Refractivity: 85.1739 cm^3
• Polarizability: 23.440338 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.158

Product Information

• Purity: 95+%