4-[(4-ethyl-5-pyridin-2-yl-1H-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(4-ethyl-5-pyridin-2-yl-1H-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-ethyl-5-(2-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-ethyl-5-(2-pyridinyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[(4-ethyl-5-pyridin-2-yl-1H-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-ethyl-5-(2-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]methyl]benzoic acid Formula: C17H17N4O2S+ MolecularWeight: 341.40748

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(NN=C1SCC2=CC=C(C=C2)C(=O)O)C3=CC=CC=N3

Isomeric SMILES

CC[N+]1=C(NN=C1SCC2=CC=C(C=C2)C(=O)O)C3=CC=CC=N3

InChI

InChI=1S/C17H16N4O2S/c1-2-21-15(14-5-3-4-10-18-14)19-20-17(21)24-11-12-6-8-13(9-7-12)16(22)23/h3-10H,2,11H2,1H3,(H,22,23)/p+1