1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

Systemtic Name: 1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one Openeye Name: 1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one CAS Name: 1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]-1-propanone IUPAC Name: 1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one Traditional Name: 1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]propan-1-one Formula: C22H27N3O2S MolecularWeight: 397.53368

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)SC4=NNC(=N4)C5=CC=C(C=C5)OC

Isomeric SMILES

CC(C(=O)C12CC3CC(C1)CC(C3)C2)SC4=NNC(=N4)C5=CC=C(C=C5)OC

InChI

InChI=1S/C22H27N3O2S/c1-13(19(26)22-10-14-7-15(11-22)9-16(8-14)12-22)28-21-23-20(24-25-21)17-3-5-18(27-2)6-4-17/h3-6,13-16H,7-12H2,1-2H3,(H,23,24,25)