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

Systemtic Name: ethyl (3S)-1-[[4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[4-(o-tolyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[4-(o-tolyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C18H25N4O2S+ MolecularWeight: 361.4817

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CN2C(=S)N(C=N2)C3=CC=CC=C3C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(C=N2)C3=CC=CC=C3C

InChI

InChI=1S/C18H24N4O2S/c1-3-24-17(23)15-8-6-10-20(11-15)13-22-18(25)21(12-19-22)16-9-5-4-7-14(16)2/h4-5,7,9,12,15H,3,6,8,10-11,13H2,1-2H3/p+1/t15-/m0/s1