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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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