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

Systemtic Name: 1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]ethanone Formula: C21H25N3O2S MolecularWeight: 383.5071

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)C34CC5CC(C3)CC(C5)C4

InChI

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