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

Systemtic Name: methyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[[4-phenyl-3-(2-thienyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-phenyl-3-(2-thienyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C20H23N4O2S2+ MolecularWeight: 415.55222

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=CS3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=CS3)C4=CC=CC=C4

InChI

InChI=1S/C20H22N4O2S2/c1-26-19(25)15-9-11-22(12-10-15)14-23-20(27)24(16-6-3-2-4-7-16)18(21-23)17-8-5-13-28-17/h2-8,13,15H,9-12,14H2,1H3/p+1