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

Systemtic Name: ethyl (3R)-1-[(4-prop-2-enyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3R)-1-[[4-allyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[(4-prop-2-enyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3R)-1-[(4-prop-2-enyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-1-[[4-allyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C19H26N5O2S+ MolecularWeight: 388.50704

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H25N5O2S/c1-3-11-23-17(15-7-9-20-10-8-15)21-24(19(23)27)14-22-12-5-6-16(13-22)18(25)26-4-2/h3,7-10,16H,1,4-6,11-14H2,2H3/p+1/t16-/m1/s1