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

Systemtic Name: 1-(1-adamantyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(1-adamantyl)-2-[[5-(m-tolyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-adamantyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(1-adamantyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(1-adamantyl)-2-[[5-(m-tolyl)-4-phenyl-1,2,4-triazol-3-yl]thio]ethanone Formula: C27H29N3OS MolecularWeight: 443.60366

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CC1=CC=CC(=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C27H29N3OS/c1-18-6-5-7-22(10-18)25-28-29-26(30(25)23-8-3-2-4-9-23)32-17-24(31)27-14-19-11-20(15-27)13-21(12-19)16-27/h2-10,19-21H,11-17H2,1H3