4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-(diethylamino)-6-(trifluoromethyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C17H18F3N3O2S MolecularWeight: 385.40393

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=NC(=NC(=C1)C(F)(F)F)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCN(CC)C1=NC(=NC(=C1)C(F)(F)F)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C17H18F3N3O2S/c1-3-23(4-2)14-9-13(17(18,19)20)21-16(22-14)26-10-11-5-7-12(8-6-11)15(24)25/h5-9H,3-4,10H2,1-2H3,(H,24,25)