2-[[5-[(4-bromanyl-2,6-dimethyl-phenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[5-[(4-bromanyl-2,6-dimethyl-phenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[5-[(4-bromo-2,6-dimethyl-phenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[5-[(4-bromo-2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]thio]acetate IUPAC Name: 2-[[5-[(4-bromo-2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[[5-[(4-bromo-2,6-dimethyl-phenoxy)methyl]-1H-1,2,4-triazol-3-yl]thio]acetate Formula: C13H13BrN3O3S- MolecularWeight: 371.22962

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1OCC2=NC(=NN2)SCC(=O)[O-])C)Br

Isomeric SMILES

CC1=CC(=CC(=C1OCC2=NC(=NN2)SCC(=O)[O-])C)Br

InChI

InChI=1S/C13H14BrN3O3S/c1-7-3-9(14)4-8(2)12(7)20-5-10-15-13(17-16-10)21-6-11(18)19/h3-4H,5-6H2,1-2H3,(H,18,19)(H,15,16,17)/p-1