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

Systemtic Name: [2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 4-(1,2,4-triazol-1-yl)benzoate Openeye Name: [2-(1-adamantylcarbamoylamino)-2-oxo-ethyl] 4-(1,2,4-triazol-1-yl)benzoate CAS Name: 4-(1,2,4-triazol-1-yl)benzoic acid [2-[[(1-adamantylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate Traditional Name: 4-(1,2,4-triazol-1-yl)benzoic acid [2-(1-adamantylcarbamoylamino)-2-keto-ethyl] ester Formula: C22H25N5O4 MolecularWeight: 423.465

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N5O4/c28-19(11-31-20(29)17-1-3-18(4-2-17)27-13-23-12-24-27)25-21(30)26-22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,12-16H,5-11H2,(H2,25,26,28,30)