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

Systemtic Name: methyl 2-[[3-(3-chloranyl-1,2,4-triazol-1-yl)-1-adamantyl]carbonylamino]benzoate Openeye Name: methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate CAS Name: 2-[[[3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate Traditional Name: 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoic acid methyl ester Formula: C21H23ClN4O3 MolecularWeight: 414.88532

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)C23CC4CC(C2)CC(C4)(C3)N5C=NC(=N5)Cl

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)C23CC4CC(C2)CC(C4)(C3)N5C=NC(=N5)Cl

InChI

InChI=1S/C21H23ClN4O3/c1-29-17(27)15-4-2-3-5-16(15)24-18(28)20-7-13-6-14(8-20)10-21(9-13,11-20)26-12-23-19(22)25-26/h2-5,12-14H,6-11H2,1H3,(H,24,28)