1-[6-(4-bromophenyl)-3-(butylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[6-(4-bromophenyl)-3-(butylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[6-(4-bromophenyl)-3-(butylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
| Compound ID: | F579-0134 |
| Compound Name: | 1-[6-(4-bromophenyl)-3-(butylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
| Molecular Weight: | 485.4 |
| Molecular Formula: | C22 H21 Br N4 O2 S |
| Smiles: | [H]c1ccc2c(c1)c1c(nc(nn1)SCCCC)OC(c1ccc(cc1)[Br])N2C(C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.4382 |
| logD: | 5.4382 |
| logSw: | -5.4297 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 54.639 |
| InChI Key: | CNLORFJTGKPCPH-NRFANRHFSA-N |