Penconazole

The Penconazole, with the CAS registry number 66246-88-6 and EINECS registry number 266-275-6, has the systematic name of 1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole. And the molecular formula of this chemical is C₁₃H₁₅Cl₂N₃. It is a kind of gray solid, and should be stored at 0-6°C. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes. In addition, it is used in the control of powdery mildew, verturia noshicola and some other pathogen.

The physical properties of Penconazole are as following: (1)ACD/LogP: 3.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.66; (4)ACD/LogD (pH 7.4): 3.66; (5)ACD/BCF (pH 5.5): 357.52; (6)ACD/BCF (pH 7.4): 358.99; (7)ACD/KOC (pH 5.5): 2337.49; (8)ACD/KOC (pH 7.4): 2347.05; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 30.71 Å²; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 76.43 cm³; (15)Molar Volume: 222.8 cm³; (16)Polarizability: 30.3×10^-24cm³; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 204.9 °C; (20)Enthalpy of Vaporization: 66.83 kJ/mol; (21)Boiling Point: 415.3 °C at 760 mmHg; (22)Vapour Pressure: 4.18E-07 mmHg at 25°C.

Preparation of Penconazole: This chemical can be prepared by 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-dichlorophenyl)-1-penten. The reaction will need catalysts rhodiumoxide, platinumoxide and rhodium/carbon, and the solvent tetrahydrofuran. The reaction time is 5.5 hours with temperature of 20°C and pressure of 750.06 Pa, and the yield is about 71.4%. 

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(c(Cl)c1)C(CCC)Cn2ncnc2
(2)InChI: InChI=1/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
(3)InChIKey: WKBPZYKAUNRMKP-UHFFFAOYAF

The toxicity data is as follows: