ethyl 3-amino-2-[({5-[(4-nitrophenyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]but-2-enoate
Chemical Structure Depiction of
ethyl 3-amino-2-[({5-[(4-nitrophenyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]but-2-enoate
ethyl 3-amino-2-[({5-[(4-nitrophenyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]but-2-enoate
Compound characteristics
Compound ID: | 8015-7507 |
Compound Name: | ethyl 3-amino-2-[({5-[(4-nitrophenyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]but-2-enoate |
Molecular Weight: | 481.53 |
Molecular Formula: | C23 H23 N5 O5 S |
Smiles: | CCOC(C(=C(/C)N)\C(CSc1nnc(Cc2ccc(cc2)[N+]([O-])=O)n1c1ccccc1)=O)=O |
Stereo: | ACHIRAL |
logP: | 3.317 |
logD: | 3.3061 |
logSw: | -3.6402 |
Hydrogen bond acceptors count: | 12 |
Hydrogen bond donors count: | 2 |
Polar surface area: | 113.868 |
InChI Key: | PKTYXPGOHXWKAM-UHFFFAOYSA-N |