3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazole
Chemical Structure Depiction of
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazole
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazole
Compound characteristics
| Compound ID: | J031-0039 |
| Compound Name: | 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazole |
| Molecular Weight: | 397.49 |
| Molecular Formula: | C21 H23 N3 O3 S |
| Smiles: | Cc1ccccc1OCCSc1nnc(c2ccc3c(c2)OCCCO3)n1C |
| Stereo: | ACHIRAL |
| logP: | 3.6322 |
| logD: | 3.6322 |
| logSw: | -3.896 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 48.709 |
| InChI Key: | ZQPFYCGSZPBBEY-UHFFFAOYSA-N |