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

Systemtic Name: methyl 4-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[3-(2-thienyl)-5-thioxo-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[1-oxo-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[3-(2-thienyl)-5-thioxo-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzoic acid methyl ester Formula: C17H16N4O3S2 MolecularWeight: 388.46394

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CN2C(=NNC2=S)C3=CC=CS3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)CN2C(=NNC2=S)C3=CC=CS3

InChI

InChI=1S/C17H16N4O3S2/c1-24-16(23)12-6-4-11(5-7-12)9-18-14(22)10-21-15(19-20-17(21)25)13-3-2-8-26-13/h2-8H,9-10H2,1H3,(H,18,22)(H,20,25)