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

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

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4=CC(=C(C=C4)SC5=NN=CN5C)[N+](=O)[O-]

Isomeric SMILES

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4=CC(=C(C=C4)SC5=NN=CN5C)[N+](=O)[O-]

InChI

InChI=1S/C22H27N5O3S/c1-13(22-9-14-5-15(10-22)7-16(6-14)11-22)24-20(28)17-3-4-19(18(8-17)27(29)30)31-21-25-23-12-26(21)2/h3-4,8,12-16H,5-7,9-11H2,1-2H3,(H,24,28)