3-((2-Fluorobenzyl)thio)-6-(pyridin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Basic information
- CAS
894059-48-4- Standard SMILES
Fc1ccccc1CSc1nnc2ccc(-c3ccncc3)nn12- InChIKey
RGBIXWVEZPYXHU-UHFFFAOYSA-N- Molecular formula
- C17H12FN5S
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.07974474
Names & identifiers
- Preferred name
- 3-((2-Fluorobenzyl)thio)-6-(pyridin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
- IUPAC
- 3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
Names & synonyms
894059-48-43-((2-fluorobenzyl)thio)-6-(pyridin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine3-[(2-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine4-(3-{[(2-fluorophenyl)methyl]sulfanyl}-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyridineF2507-0426MLS000686213CHEMBL1503640DTXSID001327390HMS2750A03SMSSF-0385824AKOS024654323CCG-276138
Show more names
SMR0003242513-[(o-fluorophenyl)methylthio]-5-(4-pyridyl)-1,2,3a,4-tetraazaindene3-{[(2-Fluorophenyl)methyl]sulfanyl}-6-(pyridin-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
Database identifiers
- CAS
894059-48-4- PubChem CID
- 7532082
- DTXSID
DTXSID001327390- ChEMBL
CHEMBL1503640
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 408
Experimental & physicochemical properties
Solubility31.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…