2-[[5-ethyl-4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[5-ethyl-4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[5-ethyl-4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[5-ethyl-4-[[(2S)-1-ethyl-2-pyrrolidin-1-iumyl]methyl]-1,2,4-triazol-3-yl]thio]acetate IUPAC Name: 2-[[5-ethyl-4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[[5-ethyl-4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1,2,4-triazol-3-yl]thio]acetate Formula: C13H22N4O2S MolecularWeight: 298.40438

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=NN=C(N1CC2CCC[NH+]2CC)SCC(=O)[O-]

Isomeric SMILES

CCC1=NN=C(N1C[C@@H]2CCC[NH+]2CC)SCC(=O)[O-]

InChI

InChI=1S/C13H22N4O2S/c1-3-11-14-15-13(20-9-12(18)19)17(11)8-10-6-5-7-16(10)4-2/h10H,3-9H2,1-2H3,(H,18,19)/t10-/m0/s1