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

Systemtic Name: methyl (2S,4R)-4-oxidanyl-1-[(4-prop-2-enyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4R)-1-[[4-allyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]-4-hydroxy-pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4R)-4-hydroxy-1-[[4-prop-2-enyl-3-(3-pyridinyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4R)-4-hydroxy-1-[(4-prop-2-enyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4R)-1-[[4-allyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]-4-hydroxy-pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C17H22N5O3S+ MolecularWeight: 376.45328

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC(C[NH+]1CN2C(=S)N(C(=N2)C3=CN=CC=C3)CC=C)O

Isomeric SMILES

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

InChI

InChI=1S/C17H21N5O3S/c1-3-7-21-15(12-5-4-6-18-9-12)19-22(17(21)26)11-20-10-13(23)8-14(20)16(24)25-2/h3-6,9,13-14,23H,1,7-8,10-11H2,2H3/p+1/t13-,14+/m1/s1