ethyl (3R)-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3R)-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3R)-1-[(4-ethyl-3-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3R)-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-1-[(4-ethyl-3-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C19H27N4O2S+ MolecularWeight: 375.50828

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN(C1=S)C[NH+]2CCCC(C2)C(=O)OCC)C3=CC=CC=C3

Isomeric SMILES

CCN1C(=NN(C1=S)C[NH+]2CCC[C@H](C2)C(=O)OCC)C3=CC=CC=C3

InChI

InChI=1S/C19H26N4O2S/c1-3-22-17(15-9-6-5-7-10-15)20-23(19(22)26)14-21-12-8-11-16(13-21)18(24)25-4-2/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3/p+1/t16-/m1/s1