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

Systemtic Name: 2-[[5-[(4-chloranylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C13H14ClN3O3S MolecularWeight: 327.78656

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(NN=C1SCC(=O)[O-])COC2=CC=C(C=C2)Cl

Isomeric SMILES

CC[N+]1=C(NN=C1SCC(=O)[O-])COC2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H14ClN3O3S/c1-2-17-11(15-16-13(17)21-8-12(18)19)7-20-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,18,19)