ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate CAS Name: 4-[[sulfanylidene-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]amino]methyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]carbamothioylamino]benzoate Traditional Name: 4-[[1-[3-(trifluoromethyl)benzyl]-1,2,4-triazol-3-yl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C20H18F3N5O2S MolecularWeight: 449.44943

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=NN(C=N2)CC3=CC(=CC=C3)C(F)(F)F

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=NN(C=N2)CC3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C20H18F3N5O2S/c1-2-30-17(29)14-6-8-16(9-7-14)25-19(31)26-18-24-12-28(27-18)11-13-4-3-5-15(10-13)20(21,22)23/h3-10,12H,2,11H2,1H3,(H2,25,26,27,31)