{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-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-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Compound characteristics
| Compound ID: | J031-0150 |
| Compound Name: | {[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
| Molecular Weight: | 335.38 |
| Molecular Formula: | C15 H17 N3 O4 S |
| Smiles: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.448 |
| logD: | -1.8445 |
| logSw: | -2.0316 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 68.775 |
| InChI Key: | ZHLYCBWVSWZBNU-UHFFFAOYSA-N |