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

Systemtic Name: ethyl 1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[4-methyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-methyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C17H24N5O2S+ MolecularWeight: 362.46976

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23N5O2S/c1-3-24-16(23)14-6-10-21(11-7-14)12-22-17(25)20(2)15(19-22)13-4-8-18-9-5-13/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3/p+1