2-[[4-(2,3-dimethyl-5-sulfanylidene-1H-1,2,4-triazol-4-ium-4-yl)phenyl]-methyl-amino]ethanoic acid

Systemtic Name: 2-[[4-(2,3-dimethyl-5-sulfanylidene-1H-1,2,4-triazol-4-ium-4-yl)phenyl]-methyl-amino]ethanoic acid Openeye Name: 2-[4-(2,3-dimethyl-5-thioxo-1H-1,2,4-triazol-4-ium-4-yl)-N-methyl-anilino]acetic acid CAS Name: 2-[4-(2,3-dimethyl-5-sulfanylidene-1H-1,2,4-triazol-4-ium-4-yl)-N-methylanilino]acetic acid IUPAC Name: 2-[4-(2,3-dimethyl-5-sulfanylidene-1H-1,2,4-triazol-4-ium-4-yl)-N-methylanilino]acetic acid Traditional Name: 2-[4-(2,3-dimethyl-5-thioxo-1H-1,2,4-triazol-4-ium-4-yl)-N-methyl-anilino]acetic acid Formula: C13H17N4O2S+ MolecularWeight: 293.36468

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C(=S)NN1C)C2=CC=C(C=C2)N(C)CC(=O)O

Isomeric SMILES

CC1=[N+](C(=S)NN1C)C2=CC=C(C=C2)N(C)CC(=O)O

InChI

InChI=1S/C13H16N4O2S/c1-9-16(3)14-13(20)17(9)11-6-4-10(5-7-11)15(2)8-12(18)19/h4-7H,8H2,1-3H3,(H-,14,18,19,20)/p+1