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

Systemtic Name: methyl 1-[[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[[3-(4-fluorophenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[3-(4-fluorophenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C17H22FN4O2S+ MolecularWeight: 365.445583

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN(C1=S)C[NH+]2CCC(CC2)C(=O)OC)C3=CC=C(C=C3)F

Isomeric SMILES

CN1C(=NN(C1=S)C[NH+]2CCC(CC2)C(=O)OC)C3=CC=C(C=C3)F

InChI

InChI=1S/C17H21FN4O2S/c1-20-15(12-3-5-14(18)6-4-12)19-22(17(20)25)11-21-9-7-13(8-10-21)16(23)24-2/h3-6,13H,7-11H2,1-2H3/p+1