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

Systemtic Name: methyl 1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[[3-(4-tert-butylphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[3-(4-tert-butylphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C21H31N4O2S+ MolecularWeight: 403.56144

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2C)C[NH+]3CCC(CC3)C(=O)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2C)C[NH+]3CCC(CC3)C(=O)OC

InChI

InChI=1S/C21H30N4O2S/c1-21(2,3)17-8-6-15(7-9-17)18-22-25(20(28)23(18)4)14-24-12-10-16(11-13-24)19(26)27-5/h6-9,16H,10-14H2,1-5H3/p+1