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

Systemtic Name: ethyl (3R)-1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3R)-1-[[3-(4-methoxyphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3R)-1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-1-[[3-(4-methoxyphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C19H27N4O3S+ MolecularWeight: 391.50768

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C19H26N4O3S/c1-4-26-18(24)15-6-5-11-22(12-15)13-23-19(27)21(2)17(20-23)14-7-9-16(25-3)10-8-14/h7-10,15H,4-6,11-13H2,1-3H3/p+1/t15-/m1/s1