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

Systemtic Name: methyl 1-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[[3-(2-furyl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[3-(2-furanyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[3-(2-furyl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C20H23N4O3S+ MolecularWeight: 399.48662

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=CO3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=CO3)C4=CC=CC=C4

InChI

InChI=1S/C20H22N4O3S/c1-26-19(25)15-9-11-22(12-10-15)14-23-20(28)24(16-6-3-2-4-7-16)18(21-23)17-8-5-13-27-17/h2-8,13,15H,9-12,14H2,1H3/p+1