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

Systemtic Name: 2-[[5-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[5-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[5-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[5-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C15H19N3O2S MolecularWeight: 305.39526

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=[N+](C(=NN2)SCC(=O)[O-])C

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=[N+](C(=NN2)SCC(=O)[O-])C

InChI

InChI=1S/C15H19N3O2S/c1-15(2,3)11-7-5-10(6-8-11)13-16-17-14(18(13)4)21-9-12(19)20/h5-8H,9H2,1-4H3,(H,19,20)