1-[3-azanyl-1-(phenylmethyl)-1,2,4-triazol-4-ium-4-yl]propan-2-one bromide

Systemtic Name: 1-[3-azanyl-1-(phenylmethyl)-1,2,4-triazol-4-ium-4-yl]propan-2-one bromide Openeye Name: 1-(3-amino-1-benzyl-1,2,4-triazol-4-ium-4-yl)propan-2-one bromide CAS Name: 1-[3-amino-1-(phenylmethyl)-1,2,4-triazol-4-ium-4-yl]-2-propanone bromide IUPAC Name: 1-(3-amino-1-benzyl-1,2,4-triazol-4-ium-4-yl)propan-2-one bromide Traditional Name: 1-(3-amino-1-benzyl-1,2,4-triazol-4-ium-4-yl)acetone bromide Formula: C12H15BrN4O MolecularWeight: 311.1777

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C[N+]1=CN(N=C1N)CC2=CC=CC=C2.[Br-]

Isomeric SMILES

CC(=O)C[N+]1=CN(N=C1N)CC2=CC=CC=C2.[Br-]

InChI

InChI=1S/C12H15N4O.BrH/c1-10(17)7-15-9-16(14-12(15)13)8-11-5-3-2-4-6-11;/h2-6,9H,7-8H2,1H3,(H2,13,14);1H/q+1;/p-1