1-(1-adamantyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(1-adamantyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(1-adamantyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-adamantyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(1-adamantyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(1-adamantyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]thio]ethanone Formula: C22H27N3OS MolecularWeight: 381.53428

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C22H27N3OS/c1-2-14-3-5-18(6-4-14)20-23-21(25-24-20)27-13-19(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17H,2,7-13H2,1H3,(H,23,24,25)