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

Systemtic Name: ethyl 1-[[4-(3,4-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[4-(3,4-dimethylphenyl)-3-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[4-(3,4-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[4-(3,4-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-(3,4-dimethylphenyl)-3-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C25H31N4O2S+ MolecularWeight: 451.60424

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H30N4O2S/c1-4-31-24(30)21-12-14-27(15-13-21)17-28-25(32)29(22-11-10-18(2)19(3)16-22)23(26-28)20-8-6-5-7-9-20/h5-11,16,21H,4,12-15,17H2,1-3H3/p+1