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

Systemtic Name: 3-[1-(1-adamantyl)-1-oxidanylidene-propan-2-yl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Openeye Name: 3-[2-(1-adamantyl)-1-methyl-2-oxo-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one CAS Name: 3-[[1-(1-adamantyl)-1-oxopropan-2-yl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one IUPAC Name: 3-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Traditional Name: 3-[[2-(1-adamantyl)-2-keto-1-methyl-ethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one Formula: C23H29N3O2S MolecularWeight: 411.56026

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)SC4=NNC(=O)N4CCC5=CC=CC=C5

Isomeric SMILES

CC(C(=O)C12CC3CC(C1)CC(C3)C2)SC4=NNC(=O)N4CCC5=CC=CC=C5

InChI

InChI=1S/C23H29N3O2S/c1-15(20(27)23-12-17-9-18(13-23)11-19(10-17)14-23)29-22-25-24-21(28)26(22)8-7-16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3,(H,24,28)