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

Systemtic Name: methyl 3-[[3-(1,2,4-triazol-1-yl)-1-adamantyl]carbonylamino]benzoate Openeye Name: methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate CAS Name: 3-[[oxo-[3-(1,2,4-triazol-1-yl)-1-adamantyl]methyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate Traditional Name: 3-[[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoic acid methyl ester Formula: C21H24N4O3 MolecularWeight: 380.44026

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=O)C23CC4CC(C2)CC(C4)(C3)N5C=NC=N5

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=O)C23CC4CC(C2)CC(C4)(C3)N5C=NC=N5

InChI

InChI=1S/C21H24N4O3/c1-28-18(26)16-3-2-4-17(6-16)24-19(27)20-7-14-5-15(8-20)10-21(9-14,11-20)25-13-22-12-23-25/h2-4,6,12-15H,5,7-11H2,1H3,(H,24,27)