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

Systemtic Name: ethyl 4-[2-[3-azanyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]propanoylamino]benzoate Openeye Name: ethyl 4-[2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]benzoate CAS Name: 4-[[2-[3-amino-5-(phenylmethylthio)-1,2,4-triazol-4-yl]-1-oxopropyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]benzoate Traditional Name: 4-[2-[3-amino-5-(benzylthio)-1,2,4-triazol-4-yl]propanoylamino]benzoic acid ethyl ester Formula: C21H23N5O3S MolecularWeight: 425.50402

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)C(C)N2C(=NN=C2SCC3=CC=CC=C3)N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C(C)N2C(=NN=C2SCC3=CC=CC=C3)N

InChI

InChI=1S/C21H23N5O3S/c1-3-29-19(28)16-9-11-17(12-10-16)23-18(27)14(2)26-20(22)24-25-21(26)30-13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H2,22,24)(H,23,27)