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

Systemtic Name: ethyl 4-[2-[3-azanyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]benzoate Openeye Name: ethyl 4-[2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]benzoate CAS Name: 4-[[2-[3-amino-5-(phenylmethylthio)-1,2,4-triazol-4-yl]-1-oxobutyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]benzoate Traditional Name: 4-[2-[3-amino-5-(benzylthio)-1,2,4-triazol-4-yl]butanoylamino]benzoic acid ethyl ester Formula: C22H25N5O3S MolecularWeight: 439.5306

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N5O3S/c1-3-18(19(28)24-17-12-10-16(11-13-17)20(29)30-4-2)27-21(23)25-26-22(27)31-14-15-8-6-5-7-9-15/h5-13,18H,3-4,14H2,1-2H3,(H2,23,25)(H,24,28)