butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)-1-adamantyl]carbonylamino]benzoate

Systemtic Name: butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)-1-adamantyl]carbonylamino]benzoate Openeye Name: butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate CAS Name: 4-[[[3-(3-nitro-1,2,4-triazol-1-yl)-1-adamantyl]-oxomethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate Traditional Name: 4-[[3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoic acid butyl ester Formula: C24H29N5O5 MolecularWeight: 467.51756

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C23CC4CC(C2)CC(C4)(C3)N5C=NC(=N5)[N+](=O)[O-]

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C23CC4CC(C2)CC(C4)(C3)N5C=NC(=N5)[N+](=O)[O-]

InChI

InChI=1S/C24H29N5O5/c1-2-3-8-34-20(30)18-4-6-19(7-5-18)26-21(31)23-10-16-9-17(11-23)13-24(12-16,14-23)28-15-25-22(27-28)29(32)33/h4-7,15-17H,2-3,8-14H2,1H3,(H,26,31)