2-{[4-cyclopropyl-5-(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-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one
2-{[4-cyclopropyl-5-(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: | J031-2124 |
| Compound Name: | 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one |
| Molecular Weight: | 407.49 |
| Molecular Formula: | C22 H21 N3 O3 S |
| Smiles: | C1COc2ccc(cc2OC1)c1nnc(n1C1CC1)SCC(c1ccccc1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.5111 |
| logD: | 3.5111 |
| logSw: | -3.8425 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 54.278 |
| InChI Key: | WFQWFTSHADPXFZ-UHFFFAOYSA-N |