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

Systemtic Name: 2-[3-(1-adamantyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid Openeye Name: 2-[3-(1-adamantyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]propanoic acid CAS Name: 2-[3-(1-adamantyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid IUPAC Name: 2-[3-(1-adamantyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid Traditional Name: 2-[3-(1-adamantyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]propionic acid Formula: C16H23N3O2S MolecularWeight: 321.43772

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H23N3O2S/c1-9(13(20)21)19-15(22)18(2)14(17-19)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,3-8H2,1-2H3,(H,20,21)