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

Systemtic Name: ethyl (3S)-1-[(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[4-cyclopropyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[4-cyclopropyl-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)C4CC4

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)C4CC4

InChI

InChI=1S/C19H25N5O2S/c1-2-26-18(25)15-4-3-11-22(12-15)13-23-19(27)24(16-5-6-16)17(21-23)14-7-9-20-10-8-14/h7-10,15-16H,2-6,11-13H2,1H3/p+1/t15-/m0/s1