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

Systemtic Name: methyl 4-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]methyl]benzoate Openeye Name: methyl 4-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]methyl]benzoate CAS Name: 4-[[[1-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)thio]propyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]methyl]benzoate Traditional Name: 4-[[2-[(1-phenyl-1,2,4-triazol-3-yl)thio]propanoylamino]methyl]benzoic acid methyl ester Formula: C20H20N4O3S MolecularWeight: 396.4628

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC=C(C=C1)C(=O)OC)SC2=NN(C=N2)C3=CC=CC=C3

Isomeric SMILES

CC(C(=O)NCC1=CC=C(C=C1)C(=O)OC)SC2=NN(C=N2)C3=CC=CC=C3

InChI

InChI=1S/C20H20N4O3S/c1-14(28-20-22-13-24(23-20)17-6-4-3-5-7-17)18(25)21-12-15-8-10-16(11-9-15)19(26)27-2/h3-11,13-14H,12H2,1-2H3,(H,21,25)