2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one
Compound characteristics
| Compound ID: | J031-2118 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one |
| Molecular Weight: | 395.48 |
| Molecular Formula: | C21 H21 N3 O3 S |
| Smiles: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(c1ccccc1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.3807 |
| logD: | 3.3807 |
| logSw: | -3.749 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 53.367 |
| InChI Key: | NLOHOCRBDXAJSY-UHFFFAOYSA-N |