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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=CC=C3)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=CC=C3)C45CC6CC(C4)CC(C6)C5

InChI

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