4-(azepan-1-ylsulfonyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-nitro-aniline

Systemtic Name: 4-(azepan-1-ylsulfonyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-nitro-aniline Openeye Name: 4-(azepan-1-ylsulfonyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-nitro-aniline CAS Name: 4-(1-azepanylsulfonyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-nitroaniline IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-nitroaniline Traditional Name: [4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]amine Formula: C20H25N7O4S MolecularWeight: 459.522

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC2=NN=C(N12)CNC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=NC2=NN=C(N12)CNC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-])C

InChI

InChI=1S/C20H25N7O4S/c1-14-11-15(2)26-19(23-24-20(26)22-14)13-21-17-8-7-16(12-18(17)27(28)29)32(30,31)25-9-5-3-4-6-10-25/h7-8,11-12,21H,3-6,9-10,13H2,1-2H3