methyl 4-[2-(4-azanyl-3-methylsulfanyl-5-sulfanylidene-1,2,4-triazol-1-yl)ethanoylamino]benzoate

Systemtic Name: methyl 4-[2-(4-azanyl-3-methylsulfanyl-5-sulfanylidene-1,2,4-triazol-1-yl)ethanoylamino]benzoate Openeye Name: methyl 4-[[2-(4-amino-3-methylsulfanyl-5-thioxo-1,2,4-triazol-1-yl)acetyl]amino]benzoate CAS Name: 4-[[2-[4-amino-3-(methylthio)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(4-amino-3-methylsulfanyl-5-sulfanylidene-1,2,4-triazol-1-yl)acetyl]amino]benzoate Traditional Name: 4-[[2-[4-amino-3-(methylthio)-5-thioxo-1,2,4-triazol-1-yl]acetyl]amino]benzoic acid methyl ester Formula: C13H15N5O3S2 MolecularWeight: 353.4199

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CN2C(=S)N(C(=N2)SC)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CN2C(=S)N(C(=N2)SC)N

InChI

InChI=1S/C13H15N5O3S2/c1-21-11(20)8-3-5-9(6-4-8)15-10(19)7-17-13(22)18(14)12(16-17)23-2/h3-6H,7,14H2,1-2H3,(H,15,19)