ethyl 4-[2-[3-azanyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]ethanoylamino]benzoate

Systemtic Name: ethyl 4-[2-[3-azanyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]benzoate CAS Name: 4-[[2-[3-amino-5-(cyanomethylthio)-1,2,4-triazol-4-yl]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[3-amino-5-(cyanomethylthio)-1,2,4-triazol-4-yl]acetyl]amino]benzoic acid ethyl ester Formula: C15H16N6O3S MolecularWeight: 360.39094

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C(=NN=C2SCC#N)N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C(=NN=C2SCC#N)N

InChI

InChI=1S/C15H16N6O3S/c1-2-24-13(23)10-3-5-11(6-4-10)18-12(22)9-21-14(17)19-20-15(21)25-8-7-16/h3-6H,2,8-9H2,1H3,(H2,17,19)(H,18,22)