3-(benzylsulfanyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazole
Chemical Structure Depiction of
3-(benzylsulfanyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazole
3-(benzylsulfanyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazole
Compound characteristics
| Compound ID: | J031-0216 |
| Compound Name: | 3-(benzylsulfanyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazole |
| Molecular Weight: | 381.5 |
| Molecular Formula: | C21 H23 N3 O2 S |
| Smiles: | CC(C)n1c(c2ccc3c(c2)OCCCO3)nnc1SCc1ccccc1 |
| Stereo: | ACHIRAL |
| logP: | 3.9453 |
| logD: | 3.9452 |
| logSw: | -4.0194 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 41.47 |
| InChI Key: | FZLHNLXIVRZRSY-UHFFFAOYSA-N |