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

Systemtic Name: ethyl 1-[[3-(4-tert-butylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[3-(4-tert-butylphenyl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[3-(4-tert-butylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[3-(4-tert-butylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[3-(4-tert-butylphenyl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C27H35N4O2S+ MolecularWeight: 479.6574

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)C(C)(C)C)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)C(C)(C)C)C4=CC=CC=C4

InChI

InChI=1S/C27H34N4O2S/c1-5-33-25(32)21-15-17-29(18-16-21)19-30-26(34)31(23-9-7-6-8-10-23)24(28-30)20-11-13-22(14-12-20)27(2,3)4/h6-14,21H,5,15-19H2,1-4H3/p+1