(2R)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-methyl-piperidin-1-ium-2-carboxamide

Systemtic Name: (2R)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-methyl-piperidin-1-ium-2-carboxamide Openeye Name: (2R)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]-N-methyl-piperidin-1-ium-2-carboxamide CAS Name: (2R)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-methyl-2-piperidin-1-iumcarboxamide IUPAC Name: (2R)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-methylpiperidin-1-ium-2-carboxamide Traditional Name: (2R)-1-[[3-(4-tert-butylphenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]-N-methyl-piperidin-1-ium-2-carboxamide Formula: C21H32N5OS+ MolecularWeight: 402.57668

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2C)C[NH+]3CCCCC3C(=O)NC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2C)C[NH+]3CCCC[C@@H]3C(=O)NC

InChI

InChI=1S/C21H31N5OS/c1-21(2,3)16-11-9-15(10-12-16)18-23-26(20(28)24(18)5)14-25-13-7-6-8-17(25)19(27)22-4/h9-12,17H,6-8,13-14H2,1-5H3,(H,22,27)/p+1/t17-/m1/s1