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

Systemtic Name: 2-[3-(1-adamantyl)-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid Openeye Name: 2-[3-(1-adamantyl)-4-benzyl-5-thioxo-1,2,4-triazol-1-yl]propanoic acid CAS Name: 2-[3-(1-adamantyl)-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid IUPAC Name: 2-[3-(1-adamantyl)-4-benzyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid Traditional Name: 2-[3-(1-adamantyl)-4-benzyl-5-thioxo-1,2,4-triazol-1-yl]propionic acid Formula: C22H27N3O2S MolecularWeight: 397.53368

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)N1C(=S)N(C(=N1)C23CC4CC(C2)CC(C4)C3)CC5=CC=CC=C5

Isomeric SMILES

CC(C(=O)O)N1C(=S)N(C(=N1)C23CC4CC(C2)CC(C4)C3)CC5=CC=CC=C5

InChI

InChI=1S/C22H27N3O2S/c1-14(19(26)27)25-21(28)24(13-15-5-3-2-4-6-15)20(23-25)22-10-16-7-17(11-22)9-18(8-16)12-22/h2-6,14,16-18H,7-13H2,1H3,(H,26,27)