1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]ethanone Formula: C30H35N3OS MolecularWeight: 485.6834

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C30H35N3OS/c1-29(2,3)24-11-9-23(10-12-24)27-31-32-28(33(27)25-7-5-4-6-8-25)35-19-26(34)30-16-20-13-21(17-30)15-22(14-20)18-30/h4-12,20-22H,13-19H2,1-3H3