2-[[5-[[(4-fluorophenyl)amino]methyl]-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

Systemtic Name: 2-[[5-[[(4-fluorophenyl)amino]methyl]-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid Openeye Name: 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid CAS Name: 2-[[5-[(4-fluoroanilino)methyl]-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]propanoic acid IUPAC Name: 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid Traditional Name: 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]thio]propionic acid Formula: C19H19FN4O2S MolecularWeight: 386.443163

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)SC1=NN=C(N1CC2=CC=CC=C2)CNC3=CC=C(C=C3)F

Isomeric SMILES

CC(C(=O)O)SC1=NN=C(N1CC2=CC=CC=C2)CNC3=CC=C(C=C3)F

InChI

InChI=1S/C19H19FN4O2S/c1-13(18(25)26)27-19-23-22-17(11-21-16-9-7-15(20)8-10-16)24(19)12-14-5-3-2-4-6-14/h2-10,13,21H,11-12H2,1H3,(H,25,26)