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

Systemtic Name: ethyl (3S)-1-[[4-(3-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[4-(3-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[4-(3-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[4-(3-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[4-(3-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-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(=CC=C3)OC

Isomeric SMILES

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

InChI

InChI=1S/C18H24N4O3S/c1-3-25-17(23)14-6-5-9-20(11-14)13-22-18(26)21(12-19-22)15-7-4-8-16(10-15)24-2/h4,7-8,10,12,14H,3,5-6,9,11,13H2,1-2H3/p+1/t14-/m0/s1