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

Systemtic Name: 2-[3-(1-adamantyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid Openeye Name: 2-[3-(1-adamantyl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]propanoic acid CAS Name: 2-[3-(1-adamantyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid IUPAC Name: 2-[3-(1-adamantyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid Traditional Name: 2-[3-(1-adamantyl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]propionic acid Formula: C21H25N3O2S MolecularWeight: 383.5071

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O2S/c1-13(18(25)26)24-20(27)23(17-5-3-2-4-6-17)19(22-24)21-10-14-7-15(11-21)9-16(8-14)12-21/h2-6,13-16H,7-12H2,1H3,(H,25,26)