4-bromanyl-2-[(4-methyl-3-methylsulfanyl-5-oxidanylidene-1,2,4-triazol-1-yl)methyl]benzoic acid

Systemtic Name: 4-bromanyl-2-[(4-methyl-3-methylsulfanyl-5-oxidanylidene-1,2,4-triazol-1-yl)methyl]benzoic acid Openeye Name: 4-bromo-2-[(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoic acid CAS Name: 4-bromo-2-[[4-methyl-3-(methylthio)-5-oxo-1,2,4-triazol-1-yl]methyl]benzoic acid IUPAC Name: 4-bromo-2-[(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoic acid Traditional Name: 4-bromo-2-[[5-keto-4-methyl-3-(methylthio)-1,2,4-triazol-1-yl]methyl]benzoic acid Formula: C12H12BrN3O3S MolecularWeight: 358.21098

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN(C1=O)CC2=C(C=CC(=C2)Br)C(=O)O)SC

Isomeric SMILES

CN1C(=NN(C1=O)CC2=C(C=CC(=C2)Br)C(=O)O)SC

InChI

InChI=1S/C12H12BrN3O3S/c1-15-11(20-2)14-16(12(15)19)6-7-5-8(13)3-4-9(7)10(17)18/h3-5H,6H2,1-2H3,(H,17,18)