N-[4-chloro-3-(trifluoromethyl)phenyl]-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-chloro-3-(trifluoromethyl)phenyl]-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-[4-chloro-3-(trifluoromethyl)phenyl]-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: | J031-2158 |
| Compound Name: | N-[4-chloro-3-(trifluoromethyl)phenyl]-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide |
| Molecular Weight: | 498.91 |
| Molecular Formula: | C21 H18 Cl F3 N4 O3 S |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(Nc1ccc(c(c1)C(F)(F)F)[Cl])=O |
| Stereo: | ACHIRAL |
| logP: | 4.3512 |
| logD: | 4.3244 |
| logSw: | -4.5887 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 64.354 |
| InChI Key: | KJAULPXPVAEFNS-UHFFFAOYSA-N |