2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one
Chemical Structure Depiction of
2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one
2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one
Compound characteristics
| Compound ID: | J031-2120 |
| Compound Name: | 2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one |
| Molecular Weight: | 395.48 |
| Molecular Formula: | C21 H21 N3 O3 S |
| Smiles: | Cc1cc2c(cc1c1nnc(n1C)SCC(c1ccccc1)=O)OCCCO2 |
| Stereo: | ACHIRAL |
| logP: | 2.8597 |
| logD: | 2.8597 |
| logSw: | -3.3148 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 54.452 |
| InChI Key: | IJJLOAHPZBXWEJ-UHFFFAOYSA-N |