Basic information
- CAS
351346-36-6- Standard SMILES
Cc1cc(C)nc(Sc2ccc3nnc(C(F)(F)C(F)(F)C(F)(F)F)n3n2)n1- InChIKey
FVSATDQRASQLEK-UHFFFAOYSA-N- Molecular formula
- C14H9F7N6S
- Average molar mass
- 426.32 g/mol
- Monoisotopic mass
- 426.04976262
Names & identifiers
- Preferred name
- 6-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-3-(heptafluoropropyl)[1,2,4]triazolo[4,3-b]pyridazine
- IUPAC
- 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazine
Names & synonyms
6-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-3-(heptafluoropropyl)[1,2,4]triazolo[4,3-b]pyridazineSMR000024291351346-36-66-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazine6-[(4,6-dimethylpyrimidin-2-yl)thio]-3-(heptafluoropropyl)[1,2,4]triazolo[4,3-b]pyridazineMLS000089673MLS000878757CHEMBL1388667DTXSID00896283FVSATDQRASQLEK-UHFFFAOYSA-NHMS2486P17STK676792
Show more names
AKOS003671728NS00109043ST453334001,2,4-Triazolo[4,3-b]pyridazine, 3-heptafluoropropyl-6-(4,6-dimethyl-2-pyrimidylthio)-6-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-3-(1,1,2,2,3,3,3-heptafluoropropyl)[1,2,4]triazolo[4,3-b]pyridazine #
Database identifiers
- CAS
351346-36-6- PubChem CID
- 549237
- DTXSID
DTXSID00896283- ChEMBL
CHEMBL1388667
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 94.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 555
Experimental & physicochemical properties
PFAS
PFAS -> Other/unspecified
PFAS -> OECD Category
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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