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

Systemtic Name: methyl (2R)-4-[(4-prop-2-enyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate Openeye Name: methyl (2R)-4-[[4-allyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate CAS Name: (2R)-4-[[4-prop-2-enyl-3-(3-pyridinyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2-thiomorpholin-4-iumcarboxylic acid methyl ester IUPAC Name: methyl (2R)-4-[(4-prop-2-enyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate Traditional Name: (2R)-4-[[4-allyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylic acid methyl ester Formula: C17H22N5O2S2+ MolecularWeight: 392.51888

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1C[NH+](CCS1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)CC=C

Isomeric SMILES

COC(=O)[C@H]1C[NH+](CCS1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)CC=C

InChI

InChI=1S/C17H21N5O2S2/c1-3-7-21-15(13-5-4-6-18-10-13)19-22(17(21)25)12-20-8-9-26-14(11-20)16(23)24-2/h3-6,10,14H,1,7-9,11-12H2,2H3/p+1/t14-/m1/s1