2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
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}-N-[3-(trifluoromethyl)phenyl]acetamide
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
Compound characteristics
| Compound ID: | J031-0158 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide |
| Molecular Weight: | 478.49 |
| Molecular Formula: | C22 H21 F3 N4 O3 S |
| Smiles: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(Nc1cccc(c1)C(F)(F)F)=O |
| Stereo: | ACHIRAL |
| logP: | 4.4018 |
| logD: | 4.4014 |
| logSw: | -4.2971 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 63.269 |
| InChI Key: | PQLSDKDVWFKCTG-UHFFFAOYSA-N |