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

Systemtic Name: ethyl 4-[2-(3-azanyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]benzoate CAS Name: 4-[[2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]benzoate Traditional Name: 4-[[2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]acetyl]amino]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)CN2C(=NN=C2SCCC3=CC=CC=C3)N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C(=NN=C2SCCC3=CC=CC=C3)N

InChI

InChI=1S/C21H23N5O3S/c1-2-29-19(28)16-8-10-17(11-9-16)23-18(27)14-26-20(22)24-25-21(26)30-13-12-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H2,22,24)(H,23,27)