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

Systemtic Name: (2-morpholin-4-yl-2-oxidanylidene-ethyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (2-morpholino-2-oxo-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-(4-morpholinyl)-2-oxoethyl] ester IUPAC Name: (2-morpholin-4-yl-2-oxoethyl) 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-morpholino-ethyl) ester Formula: C16H17N5O6S MolecularWeight: 407.40108

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C16H17N5O6S/c1-19-10-17-18-16(19)28-13-3-2-11(8-12(13)21(24)25)15(23)27-9-14(22)20-4-6-26-7-5-20/h2-3,8,10H,4-7,9H2,1H3