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

Systemtic Name: [2-(3-methylpiperidin-1-yl)-2-oxidanylidene-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(3-methyl-1-piperidyl)-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-(3-methyl-1-piperidinyl)-2-oxoethyl] ester IUPAC Name: [2-(3-methylpiperidin-1-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-(3-methylpiperidino)ethyl] ester Formula: C18H21N5O5S MolecularWeight: 419.45484

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

Isomeric SMILES

CC1CCCN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C18H21N5O5S/c1-12-4-3-7-22(9-12)16(24)10-28-17(25)13-5-6-15(14(8-13)23(26)27)29-18-20-19-11-21(18)2/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3