1H-1,2,4-Triazol-5-amine,3-[(2-methylphenyl)methyl]- (502685-45-2)

The CAS register number of 5-(2-Methylbenzyl)-4H-1,2,4-triazol-3-amine is 502685-45-2. It also can be called as 1H-1,2,4-Triazol-5-amine,3-[(2-methylphenyl)methyl]- and the systematic name about this chemical is 5-(2-methylbenzyl)-1H-1,2,4-triazol-3-amine. The molecular formula about this chemical is C₁₀H₁₂N₄ and the molecular weight is 188.23.

Physical properties about 5-(2-Methylbenzyl)-4H-1,2,4-triazol-3-amine are: (1)ACD/LogP: 1.25; (2)ACD/LogD (pH 5.5): 1.21; (3)ACD/LogD (pH 7.4): 1.24; (4)ACD/BCF (pH 5.5): 4.85; (5)ACD/BCF (pH 7.4): 5.19; (6)ACD/KOC (pH 5.5): 105.73; (7)ACD/KOC (pH 7.4): 113.13; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 33.95Ų; (12)Index of Refraction: 1.646; (13)Molar Refractivity: 55.24 cm³; (14)Molar Volume: 152.1 cm³; (15)Polarizability: 21.9x10^-24cm³; (16)Surface Tension: 63.6 dyne/cm; (17)Enthalpy of Vaporization: 70.15 kJ/mol; (18)Boiling Point: 443.8 °C at 760 mmHg; (19)Vapour Pressure: 4.5E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c(nnc1Cc2c(cccc2)C)N
(2)InChI: InChI=1/C10H12N4/c1-7-4-2-3-5-8(7)6-9-12-10(11)14-13-9/h2-5H,6H2,1H3,(H3,11,12,13,14)
(3)InChIKey: QOSINSBQQNOWOB-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H12N4/c1-7-4-2-3-5-8(7)6-9-12-10(11)14-13-9/h2-5H,6H2,1H3,(H3,11,12,13,14)
(5)Std. InChIKey: QOSINSBQQNOWOB-UHFFFAOYSA-N