1-[(4-chloranyl-3-nitro-phenyl)methyl]-1,2,4-triazol-4-ium-4-amine; methanesulfonate

Systemtic Name: 1-[(4-chloranyl-3-nitro-phenyl)methyl]-1,2,4-triazol-4-ium-4-amine; methanesulfonate Openeye Name: 1-[(4-chloro-3-nitro-phenyl)methyl]-1,2,4-triazol-4-ium-4-amine; methanesulfonate CAS Name: 1-[(4-chloro-3-nitrophenyl)methyl]-1,2,4-triazol-4-ium-4-amine; methanesulfonate IUPAC Name: 1-[(4-chloro-3-nitrophenyl)methyl]-1,2,4-triazol-4-ium-4-amine; methanesulfonate Traditional Name: [1-(4-chloro-3-nitro-benzyl)-1,2,4-triazol-4-ium-4-yl]amine mesylate Formula: C10H12ClN5O5S MolecularWeight: 349.75078

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)[O-].C1=CC(=C(C=C1CN2C=[N+](C=N2)N)[N+](=O)[O-])Cl

Isomeric SMILES

CS(=O)(=O)[O-].C1=CC(=C(C=C1CN2C=[N+](C=N2)N)[N+](=O)[O-])Cl

InChI

InChI=1S/C9H9ClN5O2.CH4O3S/c10-8-2-1-7(3-9(8)15(16)17)4-14-6-13(11)5-12-14;1-5(2,3)4/h1-3,5-6H,4,11H2;1H3,(H,2,3,4)/q+1;/p-1