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

Systemtic Name: 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C14H17N3O3S MolecularWeight: 307.36808

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H17N3O3S/c1-3-17-12(15-16-14(17)21-9-13(18)19)8-20-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,18,19)