(5S,7S)-N-(4-bromanyl-2-methyl-phenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

Systemtic Name: (5S,7S)-N-(4-bromanyl-2-methyl-phenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide Openeye Name: (5S,7S)-N-(4-bromo-2-methyl-phenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide CAS Name: (5S,7S)-N-(4-bromo-2-methylphenyl)-3-(1,2,4-triazol-1-yl)-1-adamantanecarboxamide IUPAC Name: (5S,7S)-N-(4-bromo-2-methylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide Traditional Name: (5S,7S)-N-(4-bromo-2-methyl-phenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide Formula: C20H23BrN4O MolecularWeight: 415.32682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)NC(=O)C23CC4CC(C2)CC(C4)(C3)N5C=NC=N5

Isomeric SMILES

CC1=C(C=CC(=C1)Br)NC(=O)C23C[C@@H]4C[C@@H](C2)CC(C4)(C3)N5C=NC=N5

InChI

InChI=1S/C20H23BrN4O/c1-13-4-16(21)2-3-17(13)24-18(26)19-6-14-5-15(7-19)9-20(8-14,10-19)25-12-22-11-23-25/h2-4,11-12,14-15H,5-10H2,1H3,(H,24,26)/t14-,15-,19?,20?/m0/s1