2-[[4-azanyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[4-azanyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-amino-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[4-amino-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]thio]acetate IUPAC Name: 2-[[4-amino-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[(4-amino-5-mesityl-1,2,4-triazol-3-yl)thio]acetate Formula: C13H15N4O2S- MolecularWeight: 291.3488

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=NN=C(N2N)SCC(=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=NN=C(N2N)SCC(=O)[O-])C

InChI

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