5-(3-CHLOROPHENYL)-4-ISOBUTYL-4H-1,2,4-TRIAZOLE-3-THIOL

The CAS register number of 3H-1,2,4-Triazole-3-thione,5-(3-chlorophenyl)-2,4-dihydro-4-(2-methylpropyl)- is 26028-64-8. It also can be called as 5-(3-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol and the systematic name about this chemical is 5-(3-chlorophenyl)-4-(2-methylpropyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. The molecular formula about this chemical is C₁₂H₁₄ClN₃S and the molecular weight is 267.78. This chemical is irritant and it may cause inflammation to the skin or other mucous membranes.

Physical properties about 3H-1,2,4-Triazole-3-thione,5-(3-chlorophenyl)-2,4-dihydro-4-(2-methylpropyl)- are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2.58; (3)ACD/LogD (pH 7.4): 2.5; (4)ACD/BCF (pH 5.5): 53.75; (5)ACD/BCF (pH 7.4): 44.31; (6)ACD/KOC (pH 5.5): 602.39; (7)ACD/KOC (pH 7.4): 496.59; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 50.93 Å²; (12)Index of Refraction: 1.644; (13)Molar Refractivity: 74.36 cm³; (14)Molar Volume: 205.2 cm³; (15)Polarizability: 29.48x10^-24cm³; (16)Surface Tension: 42.5 dyne/cm; (17)Density: 1.3 g/cm³; (18)Flash Point: 164.1 °C; (19)Enthalpy of Vaporization: 59.2 kJ/mol; (20)Boiling Point: 347.7 °C at 760 mmHg; (21)Vapour Pressure: 5.3E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N(\C(=N/N1)c2cccc(Cl)c2)CC(C)C
(2)InChI: InChI=1/C12H14ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,15,17)
(3)InChIKey: NPNVFRBBSDZLNK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C12H14ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,15,17)
(5)Std. InChIKey: NPNVFRBBSDZLNK-UHFFFAOYSA-N