[2-oxidanylidene-2-(phenethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(phenethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-oxo-2-(phenethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid [2-oxo-2-(phenethylamino)ethyl] ester IUPAC Name: [2-oxo-2-(phenethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid [2-keto-2-(phenethylamino)ethyl] ester Formula: C20H19N5O5S MolecularWeight: 441.46036

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)NCCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)NCCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H19N5O5S/c1-24-13-22-23-20(24)31-17-8-7-15(11-16(17)25(28)29)19(27)30-12-18(26)21-10-9-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,21,26)