6-{5-Amino-3-tert-butyl-4-[(E)-(3-methyl-1,2,4-thiadiazol-5-yl)diazen-yl]-1H-pyrazol-1-yl}-1,3,5-triazine-2,4(1H,3H)-dione-1-methyl-pyrrolidin-2-one-water (1/1/1).

ABSTRACT: In the title compound, C(13)H(16)N(10)O(2)S·C(5)H(9)NO·H(2)O, the entire 1-methylpyrrolidin-2-one (NMP) mol-ecule is disordered over two sites with occupancies of 0.488 (5) and 0.512 (5). The six-membered triazine ring and the two five-membered pyrazole and thiadia-zole rings, together with the diazene (-N=N-) linkage are almost coplanar (r.m.s. deviation for the non-H atoms = 0.0256 Å) with methyl groups from the tert-butyl substituent on the pyrazole ring located above and below the plane. Three intra-molecular N-H⋯N hydrogen bonds contribute to the planarity of the system. The O atom of the NMP mol-ecule is hydrogen bonded to an O-H group of water. In turn, the water mol-ecule is hydrogen bonded to the mono-azo skeleton through inter-molecular N-H⋯O and O-H⋯N hydrogen bonds. At both end

SUBMITTER: Shibata H 

PROVIDER: S-EPMC2983887 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature