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

Systemtic Name: 2-[[5-(1-adamantyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone Openeye Name: 2-[[5-(1-adamantyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone CAS Name: 2-[[5-(1-adamantyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-1-(4-methoxyphenyl)ethanone IUPAC Name: 2-[[5-(1-adamantyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone Traditional Name: 2-[[5-(1-adamantyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-1-(4-methoxyphenyl)ethanone Formula: C27H29N3O2S MolecularWeight: 459.60306

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

COC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C27H29N3O2S/c1-32-23-9-7-21(8-10-23)24(31)17-33-26-29-28-25(30(26)22-5-3-2-4-6-22)27-14-18-11-19(15-27)13-20(12-18)16-27/h2-10,18-20H,11-17H2,1H3