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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=S)[NH+]1C2=CC=C(C=C2)N(C)CC(=O)O)C

Isomeric SMILES

CC1=NN(C(=S)[NH+]1C2=CC=C(C=C2)N(C)CC(=O)O)C

InChI

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