2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-1768 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one |
| Molecular Weight: | 436.53 |
| Molecular Formula: | C23 H24 N4 O3 S |
| Smiles: | C1CCN(C1)C(CSc1nnc(c2ccc3c(c2)OCCCO3)n1c1ccccc1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.2391 |
| logD: | 3.2391 |
| logSw: | -3.4153 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 57.625 |
| InChI Key: | VNRPHRZBTNNYHU-UHFFFAOYSA-N |