ethyl 2-[5-(4-methylphenyl)sulfanyl-3-nitro-1,2,4-triazol-1-yl]ethanoate

Systemtic Name: ethyl 2-[5-(4-methylphenyl)sulfanyl-3-nitro-1,2,4-triazol-1-yl]ethanoate Openeye Name: ethyl 2-[3-nitro-5-(p-tolylsulfanyl)-1,2,4-triazol-1-yl]acetate CAS Name: 2-[5-[(4-methylphenyl)thio]-3-nitro-1,2,4-triazol-1-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[5-(4-methylphenyl)sulfanyl-3-nitro-1,2,4-triazol-1-yl]acetate Traditional Name: 2-[3-nitro-5-(p-tolylthio)-1,2,4-triazol-1-yl]acetic acid ethyl ester Formula: C13H14N4O4S MolecularWeight: 322.33966

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C(=NC(=N1)[N+](=O)[O-])SC2=CC=C(C=C2)C

Isomeric SMILES

CCOC(=O)CN1C(=NC(=N1)[N+](=O)[O-])SC2=CC=C(C=C2)C

InChI

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