3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(2-methoxyphenoxy)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-methoxyphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(2-methoxyphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole
Compound characteristics
| Compound ID: | J031-0046 |
| Compound Name: | 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(2-methoxyphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole |
| Molecular Weight: | 413.49 |
| Molecular Formula: | C21 H23 N3 O4 S |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCCOc1ccccc1OC |
| Stereo: | ACHIRAL |
| logP: | 2.9046 |
| logD: | 2.9046 |
| logSw: | -3.1914 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 56.34 |
| InChI Key: | WPVMOXFKVRIHIB-UHFFFAOYSA-N |