Basic information
- Standard SMILES
O=C(Nc1ccc(-c2nnc3c(C(=O)O)ccnn23)cc1)Nc1ccccc1C(F)(F)F- InChIKey
ZHWBSJFBOUKRLT-UHFFFAOYSA-N- Molecular formula
- C20H13F3N6O3
- Average molar mass
- 442.4 g/mol
- Monoisotopic mass
- 442.10012278
Names & identifiers
- Preferred name
- 3-(4-(3-(2-(Trifluoromethyl)phenyl)ureido)phenyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid
- IUPAC
- 3-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid
Names & synonyms
3-(4-(3-(2-(Trifluoromethyl)phenyl)ureido)phenyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acidSCHEMBL1180082
Database identifiers
- PubChem CID
- 58137779
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 688
Related reactions
4 records
Compound notes
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