N-[2-(1-adamantyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide

Systemtic Name: N-[2-(1-adamantyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide Openeye Name: N-[2-(1-adamantyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide CAS Name: N-[2-(1-adamantyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzamide IUPAC Name: N-[2-(1-adamantyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide Traditional Name: N-[2-(1-adamantyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzamide Formula: C22H27N5O3S MolecularWeight: 441.54648

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)NCCC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)NCCC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C22H27N5O3S/c1-26-13-24-25-21(26)31-19-3-2-17(9-18(19)27(29)30)20(28)23-5-4-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,13-16H,4-8,10-12H2,1H3,(H,23,28)