ethyl 2-[[5-azanyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: ethyl 2-[[5-azanyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: ethyl 2-[[5-amino-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[5-amino-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[[5-amino-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[[5-amino-4-(4-nitrobenzyl)-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester Formula: C13H15N5O4S MolecularWeight: 337.3543

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])N

Isomeric SMILES

CCOC(=O)CSC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])N

InChI

InChI=1S/C13H15N5O4S/c1-2-22-11(19)8-23-13-16-15-12(14)17(13)7-9-3-5-10(6-4-9)18(20)21/h3-6H,2,7-8H2,1H3,(H2,14,15)