methyl 4-[(4-azanyl-1,2,4-triazol-4-ium-1-yl)methyl]benzoate bromide

Systemtic Name: methyl 4-[(4-azanyl-1,2,4-triazol-4-ium-1-yl)methyl]benzoate bromide Openeye Name: methyl 4-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]benzoate bromide CAS Name: 4-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]benzoic acid methyl ester bromide IUPAC Name: methyl 4-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]benzoate bromide Traditional Name: 4-[(4-amino-1,2,4-triazol-4-ium-1-yl)methyl]benzoic acid methyl ester bromide Formula: C11H13BrN4O2 MolecularWeight: 313.15052

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2C=[N+](C=N2)N.[Br-]

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2C=[N+](C=N2)N.[Br-]

InChI

InChI=1S/C11H13N4O2.BrH/c1-17-11(16)10-4-2-9(3-5-10)6-15-8-14(12)7-13-15;/h2-5,7-8H,6,12H2,1H3;1H/q+1;/p-1