2-[3-(1-adamantyl)-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid

Systemtic Name: 2-[3-(1-adamantyl)-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid Openeye Name: 2-[3-(1-adamantyl)-4-(4-fluorophenyl)-5-thioxo-1,2,4-triazol-1-yl]propanoic acid CAS Name: 2-[3-(1-adamantyl)-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid IUPAC Name: 2-[3-(1-adamantyl)-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid Traditional Name: 2-[3-(1-adamantyl)-4-(4-fluorophenyl)-5-thioxo-1,2,4-triazol-1-yl]propionic acid Formula: C21H24FN3O2S MolecularWeight: 401.497563

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)N1C(=S)N(C(=N1)C23CC4CC(C2)CC(C4)C3)C5=CC=C(C=C5)F

Isomeric SMILES

CC(C(=O)O)N1C(=S)N(C(=N1)C23CC4CC(C2)CC(C4)C3)C5=CC=C(C=C5)F

InChI

InChI=1S/C21H24FN3O2S/c1-12(18(26)27)25-20(28)24(17-4-2-16(22)3-5-17)19(23-25)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15H,6-11H2,1H3,(H,26,27)