2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Compound characteristics
| Compound ID: | J031-0012 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide |
| Molecular Weight: | 320.37 |
| Molecular Formula: | C14 H16 N4 O3 S |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(N)=O |
| Stereo: | ACHIRAL |
| logP: | 0.583 |
| logD: | 0.583 |
| logSw: | -1.9345 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 74.864 |
| InChI Key: | PXRJFOAGFOCXIS-UHFFFAOYSA-N |