N-(3-chlorophenyl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Chemical Structure Depiction of
N-(3-chlorophenyl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-(3-chlorophenyl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Compound characteristics
| Compound ID: | J031-2188 |
| Compound Name: | N-(3-chlorophenyl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide |
| Molecular Weight: | 444.94 |
| Molecular Formula: | C21 H21 Cl N4 O3 S |
| Smiles: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(Nc1cccc(c1)[Cl])=O |
| Stereo: | ACHIRAL |
| logP: | 4.1121 |
| logD: | 4.112 |
| logSw: | -4.3652 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 63.269 |
| InChI Key: | YHSOORFXZHHAAW-UHFFFAOYSA-N |