2-[[4-(4-bromanyl-3-methyl-phenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[4-(4-bromanyl-3-methyl-phenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-(4-bromo-3-methyl-phenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[4-(4-bromo-3-methylphenyl)-5-ethyl-1,2,4-triazol-3-yl]thio]acetate IUPAC Name: 2-[[4-(4-bromo-3-methylphenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[[4-(4-bromo-3-methyl-phenyl)-5-ethyl-1,2,4-triazol-3-yl]thio]acetate Formula: C13H13BrN3O2S- MolecularWeight: 355.23022

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=NN=C(N1C2=CC(=C(C=C2)Br)C)SCC(=O)[O-]

Isomeric SMILES

CCC1=NN=C(N1C2=CC(=C(C=C2)Br)C)SCC(=O)[O-]

InChI

InChI=1S/C13H14BrN3O2S/c1-3-11-15-16-13(20-7-12(18)19)17(11)9-4-5-10(14)8(2)6-9/h4-6H,3,7H2,1-2H3,(H,18,19)/p-1