2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dimethylphenyl)ethan-1-one
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dimethylphenyl)ethan-1-one
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dimethylphenyl)ethan-1-one
Compound characteristics
| Compound ID: | J031-2125 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dimethylphenyl)ethan-1-one |
| Molecular Weight: | 409.51 |
| Molecular Formula: | C22 H23 N3 O3 S |
| Smiles: | Cc1ccc(cc1C)C(CSc1nnc(c2ccc3c(c2)OCCCO3)n1C)=O |
| Stereo: | ACHIRAL |
| logP: | 4.0923 |
| logD: | 4.0923 |
| logSw: | -4.2661 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 54.452 |
| InChI Key: | AQVFCWWVTAUGGM-UHFFFAOYSA-N |