ethyl 1-[[4-(2,6-diethylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-[[4-(2,6-diethylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[4-(2,6-diethylphenyl)-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[4-(2,6-diethylphenyl)-3-(3-pyridinyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[4-(2,6-diethylphenyl)-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-(2,6-diethylphenyl)-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C26H34N5O2S+ MolecularWeight: 480.64546

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)N2C(=NN(C2=S)C[NH+]3CCC(CC3)C(=O)OCC)C4=CN=CC=C4

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)N2C(=NN(C2=S)C[NH+]3CCC(CC3)C(=O)OCC)C4=CN=CC=C4

InChI

InChI=1S/C26H33N5O2S/c1-4-19-9-7-10-20(5-2)23(19)31-24(22-11-8-14-27-17-22)28-30(26(31)34)18-29-15-12-21(13-16-29)25(32)33-6-3/h7-11,14,17,21H,4-6,12-13,15-16,18H2,1-3H3/p+1