[[2-bromanyl-4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid

Systemtic Name: [[2-bromanyl-4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid Openeye Name: [[2-bromo-4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoro-methyl]phosphonic acid CAS Name: [[2-bromo-4-[[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]methyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name: [[2-bromo-4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid Traditional Name: [[2-bromo-4-[[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]methyl]phenyl]-difluoro-methyl]phosphonic acid Formula: C21H23BrF2N3O3PS MolecularWeight: 546.365187

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C)SCC3=CC(=C(C=C3)C(F)(F)P(=O)(O)O)Br

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C)SCC3=CC(=C(C=C3)C(F)(F)P(=O)(O)O)Br

InChI

InChI=1S/C21H23BrF2N3O3PS/c1-20(2,3)15-8-6-14(7-9-15)18-25-26-19(27(18)4)32-12-13-5-10-16(17(22)11-13)21(23,24)31(28,29)30/h5-11H,12H2,1-4H3,(H2,28,29,30)