1-(3,4-dimethylphenyl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Chemical Structure Depiction of
1-(3,4-dimethylphenyl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
1-(3,4-dimethylphenyl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Compound characteristics
| Compound ID: | J031-2129 |
| Compound Name: | 1-(3,4-dimethylphenyl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one |
| Molecular Weight: | 439.53 |
| Molecular Formula: | C23 H25 N3 O4 S |
| Smiles: | Cc1ccc(cc1C)C(CSc1nnc(c2cc3c(cc2OC)OCCCO3)n1C)=O |
| Stereo: | ACHIRAL |
| logP: | 3.9128 |
| logD: | 3.9127 |
| logSw: | -4.0441 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 62.082 |
| InChI Key: | QJOARGOFQWQJQP-UHFFFAOYSA-N |