2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-[1-(1-adamantyl)ethyl]-5-thioxo-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-[1-(1-adamantyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one Traditional Name: 2-[[4-[1-(1-adamantyl)ethyl]-5-thioxo-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one Formula: C23H27N5OS MolecularWeight: 421.55838

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)N4C(=NNC4=S)CN5C(=O)C6=CC=CC=C6C=N5

Isomeric SMILES

CC(C12CC3CC(C1)CC(C3)C2)N4C(=NNC4=S)CN5C(=O)C6=CC=CC=C6C=N5

InChI

InChI=1S/C23H27N5OS/c1-14(23-9-15-6-16(10-23)8-17(7-15)11-23)28-20(25-26-22(28)30)13-27-21(29)19-5-3-2-4-18(19)12-24-27/h2-5,12,14-17H,6-11,13H2,1H3,(H,26,30)