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

Systemtic Name: methyl 4-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetyl]amino]methyl]benzoic acid methyl ester Formula: C21H22N4O3S MolecularWeight: 410.48938

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC(=O)NCC2=CC=C(C=C2)C(=O)OC)C3=CC=CC=C3

Isomeric SMILES

CCN1C(=NN=C1SCC(=O)NCC2=CC=C(C=C2)C(=O)OC)C3=CC=CC=C3

InChI

InChI=1S/C21H22N4O3S/c1-3-25-19(16-7-5-4-6-8-16)23-24-21(25)29-14-18(26)22-13-15-9-11-17(12-10-15)20(27)28-2/h4-12H,3,13-14H2,1-2H3,(H,22,26)