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

Systemtic Name: 1-(1-adamantyl)-2-[[5-(5-chloranyl-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(1-adamantyl)-2-[[5-(5-chloro-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-adamantyl)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(1-adamantyl)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(1-adamantyl)-2-[[5-(5-chloro-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]thio]ethanone Formula: C21H24ClN3O2S MolecularWeight: 417.95216

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24ClN3O2S/c1-27-17-3-2-15(22)7-16(17)19-23-20(25-24-19)28-11-18(26)21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,23,24,25)