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

Systemtic Name: methyl 2-[[5-azanyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C12H13N5O4S MolecularWeight: 323.32772

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H13N5O4S/c1-21-10(18)7-22-12-15-14-11(13)16(12)6-8-2-4-9(5-3-8)17(19)20/h2-5H,6-7H2,1H3,(H2,13,14)