ethyl (2S)-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate

Systemtic Name: ethyl (2S)-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate Openeye Name: ethyl (2S)-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate CAS Name: (2S)-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]thio]propanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate Traditional Name: (2S)-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]thio]propionic acid ethyl ester Formula: C13H14N4O4S MolecularWeight: 322.33966

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)SC1=NNC(=N1)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)[C@H](C)SC1=NNC(=N1)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H14N4O4S/c1-3-21-12(18)8(2)22-13-14-11(15-16-13)9-4-6-10(7-5-9)17(19)20/h4-8H,3H2,1-2H3,(H,14,15,16)/t8-/m0/s1