1H-1,2,4-Triazole-1-ethanol,β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (αS,βE)-

The 1H-1,2,4-Triazole-1-ethanol,β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (αS,βE)-, with the CAS registry number 83657-17-4, has the systematic name of (1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol. And the molecular formula of the chemical is C₁₅H₁₈ClN₃O. What's more, it is always used as plant growth regulator and gibberellic acid synthesis inhibitors.

The characteristics of 1H-1,2,4-Triazole-1-ethanol,β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (αS,βE)- are as followings: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.84; (5)ACD/BCF (pH 5.5): 488.96; (6)ACD/BCF (pH 7.4): 489.4; (7)ACD/KOC (pH 5.5): 2927.34; (8)ACD/KOC (pH 7.4): 2929.98; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 39.94 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 82.07 cm³; (15)Molar Volume: 246.6 cm³; (16)Polarizability: 32.53×10^-24cm³; (17)Surface Tension: 41 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 240.8 °C; (20)Enthalpy of Vaporization: 77.74 kJ/mol; (21)Boiling Point: 474.6 °C at 760 mmHg; (22)Vapour Pressure: 8.19E-10 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2ccc(/C=C(/n1ncnc1)[C@@H](O)C(C)(C)C)cc2
(2)InChI: InChI=1/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1
(3)InChIKey: YNWVFADWVLCOPU-MAUPQMMJBP

The toxicity data is as follows: