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

Systemtic Name: ethyl (3S)-4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-3-carboxylate Openeye Name: ethyl (3S)-4-[[4-cyclopropyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-3-carboxylate CAS Name: (3S)-4-[[4-cyclopropyl-3-(3-pyridinyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-thiomorpholin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-3-carboxylate Traditional Name: (3S)-4-[[4-cyclopropyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-3-carboxylic acid ethyl ester Formula: C18H24N5O2S2+ MolecularWeight: 406.54546

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CSCC[NH+]1CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4CC4

Isomeric SMILES

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

InChI

InChI=1S/C18H23N5O2S2/c1-2-25-17(24)15-11-27-9-8-21(15)12-22-18(26)23(14-5-6-14)16(20-22)13-4-3-7-19-10-13/h3-4,7,10,14-15H,2,5-6,8-9,11-12H2,1H3/p+1/t15-/m1/s1