N-(3-chlorophenyl)-2-[(3-fluorophenyl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
Chemical Structure Depiction of
N-(3-chlorophenyl)-2-[(3-fluorophenyl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
N-(3-chlorophenyl)-2-[(3-fluorophenyl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
Compound characteristics
| Compound ID: | S894-0482 |
| Compound Name: | N-(3-chlorophenyl)-2-[(3-fluorophenyl)methyl]-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide |
| Molecular Weight: | 414.87 |
| Molecular Formula: | C21 H20 Cl F N4 O2 |
| Smiles: | C1CCC2=NN(Cc3cccc(c3)F)C(N2C(C1)C(Nc1cccc(c1)[Cl])=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.2648 |
| logD: | 4.2643 |
| logSw: | -4.4951 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.311 |
| InChI Key: | CGTJLBOQGSLMSW-SFHVURJKSA-N |