3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(3,4-dimethylphenoxy)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-(3,4-dimethylphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(3,4-dimethylphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole
Compound characteristics
| Compound ID: | J031-0042 |
| Compound Name: | 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-{[2-(3,4-dimethylphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazole |
| Molecular Weight: | 411.52 |
| Molecular Formula: | C22 H25 N3 O3 S |
| Smiles: | Cc1ccc(cc1C)OCCSc1nnc(c2ccc3c(c2)OCCCO3)n1C |
| Stereo: | ACHIRAL |
| logP: | 4.2577 |
| logD: | 4.2577 |
| logSw: | -4.3043 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 48.623 |
| InChI Key: | KWGAUNONEUNRIX-UHFFFAOYSA-N |