ethyl (3S)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H33N4O2S+ MolecularWeight: 417.58802

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)C(C)(C)C)C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)C(C)(C)C)C

InChI

InChI=1S/C22H32N4O2S/c1-6-28-20(27)17-8-7-13-25(14-17)15-26-21(29)24(5)19(23-26)16-9-11-18(12-10-16)22(2,3)4/h9-12,17H,6-8,13-15H2,1-5H3/p+1/t17-/m0/s1