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

Systemtic Name: ethyl (3S)-1-[[4-cyclopropyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[4-cyclopropyl-3-(2-thienylmethyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[4-cyclopropyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[4-cyclopropyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[4-cyclopropyl-3-(2-thenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C19H27N4O2S2+ MolecularWeight: 407.57328

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CN2C(=S)N(C(=N2)CC3=CC=CS3)C4CC4

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(C(=N2)CC3=CC=CS3)C4CC4

InChI

InChI=1S/C19H26N4O2S2/c1-2-25-18(24)14-5-3-9-21(12-14)13-22-19(26)23(15-7-8-15)17(20-22)11-16-6-4-10-27-16/h4,6,10,14-15H,2-3,5,7-9,11-13H2,1H3/p+1/t14-/m0/s1