Some features of the crystal and molecular structure of N-(1,2,4-triazol-5-yl)benzamidine and its hydrochloride

1573-9171

X-ray crystallographic analysis ; heterylamidine ; N-(1,2,4-triazol-5-yl)benzamidine ; N-(1,2,4-triazol-5-yl)benzamidine hydrochloride

Springer Online Journal Archives 1860-2000

Chemistry and Pharmacology

Abstract The crystal and molecular structures of N-(1,2,4-triazol-5-yl)benzamidine (1) and its hydrochloride (2) were determined by x-ray crystallography. In compound 1 both independent molecules are Z isomers of the anidine substituted in the imino group and 5-substituted 1H-1,2,4-triazoles. In the crystal the molecules of compound 1 are linked into a stable dimer by intermolecular hydrogen bonds. An undissociated HCl molecule was unexpectedly found in the structure of compound 2, while the structure of the base corresponded to the Z isomer of the amidine substituted in the amino group and to 2H-1,2,4-triazole substituted at position 5. The structures of compounds 1 and 2 are stabilized by an intramolecular hydrogen bond. The HCl molecule participates in the formation of intermolecular hydrogen bonds in compound 2.

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