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

• ChemBase ID: 114363
• Molecular Formular: C11H6ClFN4
• Molecular Mass: 248.6435432
• Monoisotopic Mass: 248.02650211
• SMILES: n12c(nnc1ccc(n2)Cl)c1c(F)cccc1
• Canonical SMILES: Clc1ccc2n(n1)c(nn2)c1ccccc1F
• InChI: InChI=1S/C11H6ClFN4/c12-9-5-6-10-14-15-11(17(10)16-9)7-3-1-2-4-8(7)13/h1-6H
• InChIKey: LLGBCOHTUHFRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182581
• PubChem SID: 162099336
• PubChem CID: 43144392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6842012
• LogD (pH = 7.4): 2.6842148
• Log P: 2.684215
• Molar Refractivity: 85.1739 cm^3
• Polarizability: 23.44595 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Partition Coefficient: 3.119
• Hydrophobicity(logP): 2.373

Product Information

• Purity: 95%; 95+%