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

Systemtic Name: ethyl (3S)-1-[[3-methyl-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(4-benzyl-3-methyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[3-methyl-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(4-benzyl-3-methyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C19H27N4O2S+ MolecularWeight: 375.50828

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CN2C(=S)N(C(=N2)C)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(C(=N2)C)CC3=CC=CC=C3

InChI

InChI=1S/C19H26N4O2S/c1-3-25-18(24)17-10-7-11-21(13-17)14-23-19(26)22(15(2)20-23)12-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-14H2,1-2H3/p+1/t17-/m0/s1