1-[3-(methylsulfanyl)-6-(4-nitrophenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[3-(methylsulfanyl)-6-(4-nitrophenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[3-(methylsulfanyl)-6-(4-nitrophenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | 5511-0322 |
| Compound Name: | 1-[3-(methylsulfanyl)-6-(4-nitrophenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 409.42 |
| Molecular Formula: | C19 H15 N5 O4 S |
| Smiles: | CC(N1C(c2ccc(cc2)[N+]([O-])=O)Oc2c(c3ccccc13)nnc(n2)SC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.1123 |
| logD: | 3.1123 |
| logSw: | -3.6509 |
| Hydrogen bond acceptors count: | 11 |
| Polar surface area: | 88.021 |
| InChI Key: | QXXMPSKMQBYYTL-SFHVURJKSA-N |