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

Systemtic Name: 1-(1-adamantyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one Openeye Name: 1-(1-adamantyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one CAS Name: 1-(1-adamantyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]-1-propanone IUPAC Name: 1-(1-adamantyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one Traditional Name: 1-(1-adamantyl)-2-[[4-(2-methoxyphenyl)-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=NN=CN4C5=CC=CC=C5OC

Isomeric SMILES

CC(C(=O)C12CC3CC(C1)CC(C3)C2)SC4=NN=CN4C5=CC=CC=C5OC

InChI

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