3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(2-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole
Chemical Structure Depiction of
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(2-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(2-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole
Compound characteristics
| Compound ID: | J031-0047 |
| Compound Name: | 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(2-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole |
| Molecular Weight: | 401.46 |
| Molecular Formula: | C20 H20 F N3 O3 S |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCCOc1ccccc1F |
| Stereo: | ACHIRAL |
| logP: | 3.2357 |
| logD: | 3.2357 |
| logSw: | -3.4524 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 48.709 |
| InChI Key: | RMDMLDRYJDCLEB-UHFFFAOYSA-N |