[1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

Systemtic Name: [1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-(1,2,4-triazol-1-ylmethyl)benzoate Openeye Name: [2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate CAS Name: 4-(1,2,4-triazol-1-ylmethyl)benzoic acid [1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-ylmethyl)benzoate Traditional Name: 4-(1,2,4-triazol-1-ylmethyl)benzoic acid [2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C23H27N3O3 MolecularWeight: 393.47878

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC=C(C=C4)CN5C=NC=N5

Isomeric SMILES

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC=C(C=C4)CN5C=NC=N5

InChI

InChI=1S/C23H27N3O3/c1-15(21(27)23-9-17-6-18(10-23)8-19(7-17)11-23)29-22(28)20-4-2-16(3-5-20)12-26-14-24-13-25-26/h2-5,13-15,17-19H,6-12H2,1H3