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

Systemtic Name: 2-[3-(1-adamantyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid Openeye Name: 2-[3-(1-adamantyl)-4-allyl-5-thioxo-1,2,4-triazol-1-yl]propanoic acid CAS Name: 2-[3-(1-adamantyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid IUPAC Name: 2-[3-(1-adamantyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid Traditional Name: 2-[3-(1-adamantyl)-4-allyl-5-thioxo-1,2,4-triazol-1-yl]propionic acid Formula: C18H25N3O2S MolecularWeight: 347.475

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O2S/c1-3-4-20-16(19-21(17(20)24)11(2)15(22)23)18-8-12-5-13(9-18)7-14(6-12)10-18/h3,11-14H,1,4-10H2,2H3,(H,22,23)