1-ethyl-1-[3-(5-sulfanylidene-2H-1,2,3,4-tetrazol-1-yl)phenyl]azetidin-1-ium-2-carboxylic acid

Systemtic Name: 1-ethyl-1-[3-(5-sulfanylidene-2H-1,2,3,4-tetrazol-1-yl)phenyl]azetidin-1-ium-2-carboxylic acid Openeye Name: 1-ethyl-1-[3-(5-thioxo-2H-tetrazol-1-yl)phenyl]azetidin-1-ium-2-carboxylic acid CAS Name: 1-ethyl-1-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]-2-azetidin-1-iumcarboxylic acid IUPAC Name: 1-ethyl-1-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]azetidin-1-ium-2-carboxylic acid Traditional Name: 1-ethyl-1-[3-(5-thioxo-2H-tetrazol-1-yl)phenyl]azetidin-1-ium-2-carboxylic acid Formula: C13H16N5O2S+ MolecularWeight: 306.36344

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(CCC1C(=O)O)C2=CC=CC(=C2)N3C(=S)N=NN3

Isomeric SMILES

CC[N+]1(CCC1C(=O)O)C2=CC=CC(=C2)N3C(=S)N=NN3

InChI

InChI=1S/C13H15N5O2S/c1-2-18(7-6-11(18)12(19)20)10-5-3-4-9(8-10)17-13(21)14-15-16-17/h3-5,8,11H,2,6-7H2,1H3,(H-,14,16,19,20,21)/p+1