{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Chemical Structure Depiction of
{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Compound characteristics
| Compound ID: | J031-1771 |
| Compound Name: | {[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
| Molecular Weight: | 383.42 |
| Molecular Formula: | C19 H17 N3 O4 S |
| Smiles: | C1COc2ccc(cc2OC1)c1nnc(n1c1ccccc1)SCC(O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.2846 |
| logD: | -1.0079 |
| logSw: | -2.6724 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.522 |
| InChI Key: | REDAYOWLKNEWAW-UHFFFAOYSA-N |