ethyl 4-chloranyl-3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate

Systemtic Name: ethyl 4-chloranyl-3-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: ethyl 4-chloro-3-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 4-chloro-3-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-chloro-3-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 4-chloro-3-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid ethyl ester Formula: C21H21ClN4O3S MolecularWeight: 444.93444

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C(=O)OCC)Cl)C3=CC=CC=C3

Isomeric SMILES

CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C(=O)OCC)Cl)C3=CC=CC=C3

InChI

InChI=1S/C21H21ClN4O3S/c1-3-26-19(14-8-6-5-7-9-14)24-25-21(26)30-13-18(27)23-17-12-15(10-11-16(17)22)20(28)29-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,27)