4-[3-(1H-Imidazol-1-yl)propyl]-3-methyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole monohydrate

In the title compound, C14H17N5S·H2O, the triazole ring makes dihedral angles of 48.15 (8) and 84.92 (8)° with the imidazole and thiophenyl rings, respectively. The water molecule is involved in intermolecular O—H⋯N hydrogen bonding.

In the title compound, C 14 H 17 N 5 SÁH 2 O, the triazole ring makes dihedral angles of 48.15 (8) and 84.92 (8) with the imidazole and thiophenyl rings, respectively. The water molecule is involved in intermolecular O-HÁ Á ÁN hydrogen bonding.
VG thanks the UGC, India, for financial assistance under a Minor Research Project (2010)(2011) and also thanks the Regional Sophisticated Instrumentation Centre for the data collection. DÜ and GK thank the Research Fund of Karadeniz Technical University for its support of this work.
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: JH2226).

Comment
Triazole compounds and their derivatives have many applications in industry and medicine. Ionic liquids consisting of imidazolium and triazolium salts have attracted increasing interest as an alternative to classical organic solvents for a wide range of chemical syntheses, biocatalysis, electrochemical applications, energetic materials, nano-rods, liquid-liquid separation and polymerization. These interesting liquids containing imidazole and triazole ring systems have unique physical and chemical properties: low melting point, very low vapour pressure, a large liquid phase range, tunable miscibility, and good hydrolytic and thermal stability (Ustabaş et al., 2006). In the field of medicine triazole derivatives were reported to exhibit various pharmacological activities such as antimicrobial, analgesic, anti-inflammatory, anticancer and antioxidant properties. A few derivatives of triazoles have exhibited antimicrobial activity. Some of the drugs such as ribavirin (antiviral agent), rizatriptan (anti migraine agent), alprazolam (anxiolytic agent), fluconazole and itraconazole (antifungal agents) are the best examples for potent molecules possessing the triazole nucleus (Fun et al., 2010). Furthermore, in many compounds, the thiophene unit is associated with high anticancer and antifungal activity (Kalkan et al., 2007). In a previous paper, we reported the 1,2,4 triazole derivative with different substituents. We report here the crystal structure of the title compound (I) (Fig.1) in order to examine the structure activity of 1,2,4 triazole with a thiophene substituent.  (2006)]. Atom N3 has a trigonal configuration, the sum of three bond angles around them being 360° (Kalkan et al., 2007). The bond lengths and angles in the imidazole and thiophenyl rings are normal. In the thiophenyl ring S1-C4 [1.711 (2) Å] bond is longer than S1-C1 [1.699 (3)  The water molecule is involved in the intermolecular O-H···N hydrogen bonding (Table 2), which is effective in stabilizing the crystal structure.

Experimental
The compound was synthesized by published method (Ünver et al.,2009)

Refinement
Water H atoms were located in a difference Fourier map and isotropically refined with O-H distance restraints of 0.90 (1) Å. All the other H atoms were positioned geometrically and treated as riding on their parent atoms, with C-H = 0.93(aromatic),0.96(methyl) and 0.97Å (methylene),N-H = 0.86Å and refined using a riding model with U iso (H) = 1.2Ueq or 1.5Ueq (parent atom).In the absence of significant anomalous scattering effects,Friedel pairs were merged. Fig. 1. The molecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. sup-3  Detector resolution: 2 pixels mm -1 θ max = 64.9°, θ min = 4.7°ω -2θ scans h = 0→11 Absorption correction: ψ scan (North et al., 1968) k = 0→11

Special details
Experimental .  Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > σ(F 2 ) is used only for calculating Rfactors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.