[2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 4-(1,2,4-triazol-1-yl)benzoate

Systemtic Name: [2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 4-(1,2,4-triazol-1-yl)benzoate Openeye Name: [2-(1-adamantylmethylamino)-2-oxo-ethyl] 4-(1,2,4-triazol-1-yl)benzoate CAS Name: 4-(1,2,4-triazol-1-yl)benzoic acid [2-(1-adamantylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate Traditional Name: 4-(1,2,4-triazol-1-yl)benzoic acid [2-(1-adamantylmethylamino)-2-keto-ethyl] ester Formula: C22H26N4O3 MolecularWeight: 394.46684

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)CNC(=O)COC(=O)C4=CC=C(C=C4)N5C=NC=N5

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)CNC(=O)COC(=O)C4=CC=C(C=C4)N5C=NC=N5

InChI

InChI=1S/C22H26N4O3/c27-20(24-12-22-8-15-5-16(9-22)7-17(6-15)10-22)11-29-21(28)18-1-3-19(4-2-18)26-14-23-13-25-26/h1-4,13-17H,5-12H2,(H,24,27)