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

Systemtic Name: ethyl 4-[2-(3-azanyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]benzoate Openeye Name: ethyl 4-[2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]benzoate CAS Name: 4-[[2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]-1-oxobutyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]benzoate Traditional Name: 4-[2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]butanoylamino]benzoic acid ethyl ester Formula: C23H27N5O3S MolecularWeight: 453.55718

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=C(C=C1)C(=O)OCC)N2C(=NN=C2SCCC3=CC=CC=C3)N

Isomeric SMILES

CCC(C(=O)NC1=CC=C(C=C1)C(=O)OCC)N2C(=NN=C2SCCC3=CC=CC=C3)N

InChI

InChI=1S/C23H27N5O3S/c1-3-19(20(29)25-18-12-10-17(11-13-18)21(30)31-4-2)28-22(24)26-27-23(28)32-15-14-16-8-6-5-7-9-16/h5-13,19H,3-4,14-15H2,1-2H3,(H2,24,26)(H,25,29)