N-(2-methylsulfanylphenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide

Systemtic Name: N-(2-methylsulfanylphenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide Openeye Name: N-(2-methylsulfanylphenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide CAS Name: N-[2-(methylthio)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)-1-adamantanecarboxamide IUPAC Name: N-(2-methylsulfanylphenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide Traditional Name: N-[2-(methylthio)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide Formula: C20H23N5O3S MolecularWeight: 413.49332

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=O)C23CC4CC(C2)CC(C4)(C3)N5C=NC(=N5)[N+](=O)[O-]

Isomeric SMILES

CSC1=CC=CC=C1NC(=O)C23CC4CC(C2)CC(C4)(C3)N5C=NC(=N5)[N+](=O)[O-]

InChI

InChI=1S/C20H23N5O3S/c1-29-16-5-3-2-4-15(16)22-17(26)19-7-13-6-14(8-19)10-20(9-13,11-19)24-12-21-18(23-24)25(27)28/h2-5,12-14H,6-11H2,1H3,(H,22,26)