[2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 4-(1,2,4-triazol-1-yl)benzoate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 4-(1,2,4-triazol-1-yl)benzoate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-(1,2,4-triazol-1-yl)benzoate CAS Name: 4-(1,2,4-triazol-1-yl)benzoic acid [2-oxo-2-[3-(phenylthio)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-(1,2,4-triazol-1-yl)benzoate Traditional Name: 4-(1,2,4-triazol-1-yl)benzoic acid [2-keto-2-[3-(phenylthio)propylamino]ethyl] ester Formula: C20H20N4O3S MolecularWeight: 396.4628

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SCCCNC(=O)COC(=O)C2=CC=C(C=C2)N3C=NC=N3

Isomeric SMILES

C1=CC=C(C=C1)SCCCNC(=O)COC(=O)C2=CC=C(C=C2)N3C=NC=N3

InChI

InChI=1S/C20H20N4O3S/c25-19(22-11-4-12-28-18-5-2-1-3-6-18)13-27-20(26)16-7-9-17(10-8-16)24-15-21-14-23-24/h1-3,5-10,14-15H,4,11-13H2,(H,22,25)