N-[(4-chlorophenyl)methyl]-2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Chemical Structure Depiction of
N-[(4-chlorophenyl)methyl]-2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-[(4-chlorophenyl)methyl]-2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Compound characteristics
| Compound ID: | J031-2141 |
| Compound Name: | N-[(4-chlorophenyl)methyl]-2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide |
| Molecular Weight: | 470.98 |
| Molecular Formula: | C23 H23 Cl N4 O3 S |
| Smiles: | C1COc2ccc(cc2OC1)c1nnc(n1C1CC1)SCC(NCc1ccc(cc1)[Cl])=O |
| Stereo: | ACHIRAL |
| logP: | 3.765 |
| logD: | 3.765 |
| logSw: | -4.4139 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.502 |
| InChI Key: | HVFZIIGEOJQIJS-UHFFFAOYSA-N |