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

Systemtic Name: ethyl (3S)-1-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[5-(4-methoxyphenyl)-3-thioxo-1H-1,2,4-triazol-2-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[5-(4-methoxyphenyl)-3-thioxo-1H-1,2,4-triazol-2-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C18H25N4O3S+ MolecularWeight: 377.4811

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CN2C(=S)N=C(N2)C3=CC=C(C=C3)OC

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N=C(N2)C3=CC=C(C=C3)OC

InChI

InChI=1S/C18H24N4O3S/c1-3-25-17(23)14-5-4-10-21(11-14)12-22-18(26)19-16(20-22)13-6-8-15(24-2)9-7-13/h6-9,14H,3-5,10-12H2,1-2H3,(H,19,20,26)/p+1/t14-/m0/s1