methyl 3-[2-[3-azanyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]propanoylamino]benzoate

Systemtic Name: methyl 3-[2-[3-azanyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]propanoylamino]benzoate Openeye Name: methyl 3-[2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]benzoate CAS Name: 3-[[2-[3-amino-5-(phenylmethylthio)-1,2,4-triazol-4-yl]-1-oxopropyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]benzoate Traditional Name: 3-[2-[3-amino-5-(benzylthio)-1,2,4-triazol-4-yl]propanoylamino]benzoic acid methyl ester Formula: C20H21N5O3S MolecularWeight: 411.47744

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC(=C1)C(=O)OC)N2C(=NN=C2SCC3=CC=CC=C3)N

Isomeric SMILES

CC(C(=O)NC1=CC=CC(=C1)C(=O)OC)N2C(=NN=C2SCC3=CC=CC=C3)N

InChI

InChI=1S/C20H21N5O3S/c1-13(17(26)22-16-10-6-9-15(11-16)18(27)28-2)25-19(21)23-24-20(25)29-12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H2,21,23)(H,22,26)