N-(4-bromo-2-methylphenyl)-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
N-(4-bromo-2-methylphenyl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-(4-bromo-2-methylphenyl)-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: | J031-2167 |
| Compound Name: | N-(4-bromo-2-methylphenyl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide |
| Molecular Weight: | 489.39 |
| Molecular Formula: | C21 H21 Br N4 O3 S |
| Smiles: | Cc1cc(ccc1NC(CSc1nnc(c2ccc3c(c2)OCCCO3)n1C)=O)[Br] |
| Stereo: | ACHIRAL |
| logP: | 3.5623 |
| logD: | 3.5621 |
| logSw: | -3.7848 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 63.657 |
| InChI Key: | DUGLUJPYMDZENL-UHFFFAOYSA-N |