2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-methylphenyl)methyl]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}-N-[(4-methylphenyl)methyl]acetamide
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide
Compound characteristics
| Compound ID: | J031-2175 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide |
| Molecular Weight: | 424.52 |
| Molecular Formula: | C22 H24 N4 O3 S |
| Smiles: | Cc1ccc(CNC(CSc2nnc(c3ccc4c(c3)OCCCO4)n2C)=O)cc1 |
| Stereo: | ACHIRAL |
| logP: | 2.8487 |
| logD: | 2.8487 |
| logSw: | -3.2245 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.676 |
| InChI Key: | HRDOTBCCZWSYGN-UHFFFAOYSA-N |