3-(4-METHYL-4H-1,2,4-TRIAZOL-3-YL)ANILINE

The Benzenamine,3-(4-methyl-4H-1,2,4-triazol-3-yl)-, with the CAS registry number 252928-74-8, is also known as 3-(4-Methyl-4H-1,2,4-triazol-3-yl)phenylamine. This chemical's molecular formula is C₉H₁₀N₄ and molecular weight is 174.2. What's more, its systematic name is 3-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline.

Physical properties about Benzenamine,3-(4-methyl-4H-1,2,4-triazol-3-yl) are: (1)ACD/LogP: 0.61; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): 0.61; (5)ACD/BCF (pH 5.5): 1.67; (6)ACD/BCF (pH 7.4): 1.7; (7)ACD/KOC (pH 5.5): 50.1; (8)ACD/KOC (pH 7.4): 50.84; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.95 Å²; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 50.71 cm³; (15)Molar Volume: 136.5 cm³; (16)Polarizability: 20.1×10^-24cm³; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 202.9 °C; (20)Enthalpy of Vaporization: 66.44 kJ/mol; (21)Boiling Point: 411.9 °C at 760 mmHg; (22)Vapour Pressure: 5.41E-07 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. It is harmful by inhalation, in contact with skin. It is harmful if it is swallowed. It is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. What’s more, in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: n2nc(c1cc(N)ccc1)n(c2)C
(2) InChI: InChI=1/C9H10N4/c1-13-6-11-12-9(13)7-3-2-4-8(10)5-7/h2-6H,10H2,1H3
(3) InChIKey: YSSZZGGTNQQAPU-UHFFFAOYAI