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

Systemtic Name: (1-oxidanylidene-1-pyrrolidin-1-yl-propan-2-yl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (1-methyl-2-oxo-2-pyrrolidin-1-yl-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 [1-oxo-1-(1-pyrrolidinyl)propan-2-yl] ester IUPAC Name: (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 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-1-methyl-2-pyrrolidino-ethyl) ester Formula: C17H19N5O5S MolecularWeight: 405.42826

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCC1)OC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)N1CCCC1)OC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C17H19N5O5S/c1-11(15(23)21-7-3-4-8-21)27-16(24)12-5-6-14(13(9-12)22(25)26)28-17-19-18-10-20(17)2/h5-6,9-11H,3-4,7-8H2,1-2H3