4-[1-(5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one
Chemical Structure Depiction of
4-[1-(5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one
4-[1-(5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one
Compound characteristics
| Compound ID: | J039-0417 |
| Compound Name: | 4-[1-(5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one |
| Molecular Weight: | 442.92 |
| Molecular Formula: | C21 H19 Cl N4 O3 S |
| Smiles: | CC(c1nnc(n1C)SCC(c1ccc(cc1)[Cl])=O)N1C(COc2ccccc12)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.7543 |
| logD: | 2.7543 |
| logSw: | -3.4819 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 61.74 |
| InChI Key: | CLRPZTSERMTHGS-ZDUSSCGKSA-N |