ethyl 4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

Systemtic Name: ethyl 4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate Openeye Name: ethyl 4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate CAS Name: 4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]butanoic acid ethyl ester IUPAC Name: ethyl 4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate Traditional Name: 4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]butyric acid ethyl ester Formula: C20H20N4O4S MolecularWeight: 412.4622

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCSC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)CCCSC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O4S/c1-2-28-18(25)9-6-14-29-20-22-21-19(23(20)16-7-4-3-5-8-16)15-10-12-17(13-11-15)24(26)27/h3-5,7-8,10-13H,2,6,9,14H2,1H3