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

Systemtic Name: 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(1-adamantyl)-2-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(1-adamantyl)-2-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]ethanone Formula: C27H35N3OS MolecularWeight: 449.6513

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H35N3OS/c1-5-10-30-24(21-6-8-22(9-7-21)26(2,3)4)28-29-25(30)32-17-23(31)27-14-18-11-19(15-27)13-20(12-18)16-27/h5-9,18-20H,1,10-17H2,2-4H3