2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
Chemical Structure Depiction of
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
Compound characteristics
| Compound ID: | J031-2258 |
| Compound Name: | 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide |
| Molecular Weight: | 490.5 |
| Molecular Formula: | C23 H21 F3 N4 O3 S |
| Smiles: | C1COc2ccc(cc2OC1)c1nnc(n1C1CC1)SCC(Nc1ccccc1C(F)(F)F)=O |
| Stereo: | ACHIRAL |
| logP: | 4.0046 |
| logD: | 4.0046 |
| logSw: | -4.2791 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 63.482 |
| InChI Key: | ASDKGCWXEYNKIJ-UHFFFAOYSA-N |