N-(4-chloro-3-(1-(4-(2-cyclopropylethynyl)-2-fluorophenyl)-4,5-dihydro-5-oxo-1H-1,2,4-triazol-3-yl)benzyl)-2,2,2-trifluoroacetamide
Basic information
- Standard SMILES
O=C(NCc1ccc(Cl)c(-c2nn(-c3ccc(C#CC4CC4)cc3F)c(=O)[nH]2)c1)C(F)(F)F- InChIKey
VBFSNBUBWKMGDF-UHFFFAOYSA-N- Molecular formula
- C22H15ClF4N4O2
- Average molar mass
- 478.8 g/mol
- Monoisotopic mass
- 478.0819661
Names & identifiers
- Preferred name
- N-(4-chloro-3-(1-(4-(2-cyclopropylethynyl)-2-fluorophenyl)-4,5-dihydro-5-oxo-1H-1,2,4-triazol-3-yl)benzyl)-2,2,2-trifluoroacetamide
- IUPAC
- N-[[4-chloro-3-[1-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
Names & synonyms
N-(4-chloro-3-(1-(4-(2-cyclopropylethynyl)-2-fluorophenyl)-4,5-dihydro-5-oxo-1H-1,2,4-triazol-3-yl)benzyl)-2,2,2-trifluoroacetamideSCHEMBL15552962
Database identifiers
- PubChem CID
- 136492467
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 73.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 879
Related reactions
4 records
Compound notes
Loading…