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

Systemtic Name: 2-[3-(1-adamantyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Openeye Name: 2-[3-(1-adamantyl)-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid CAS Name: 2-[3-(1-adamantyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid IUPAC Name: 2-[3-(1-adamantyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Traditional Name: 2-[3-(1-adamantyl)-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid Formula: C19H21N3O2S MolecularWeight: 355.45394

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=NNC(=S)N4C5=CC=CC=C5C(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=NNC(=S)N4C5=CC=CC=C5C(=O)O

InChI

InChI=1S/C19H21N3O2S/c23-16(24)14-3-1-2-4-15(14)22-17(20-21-18(22)25)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2,(H,21,25)(H,23,24)