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59944-53-5

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Basic Information
CAS No.: 59944-53-5
Name: 3,5-DIHEPTYL-1,2,4-TRIAZOL-4-YLAMINE
Molecular Structure:
Molecular Structure of 59944-53-5 (3,5-DIHEPTYL-1,2,4-TRIAZOL-4-YLAMINE)
Formula: C16H32N4
Molecular Weight: 280.45
Synonyms: 4-Amino-3,5-diheptyl-1,2,4-triazole;
Density: 1.01 g/cm3
Boiling Point: 436.2 °C at 760 mmHg
Flash Point: 217.6 °C
PSA: 56.73000
LogP: 4.59890
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Specification

The 4H-1, 2, 4-Triazol-4-amine, 3, 5-diheptyl-, with the CAS registry number of 59944-53-5, is also known as 3, 5-Diheptyl-1, 2, 4-triazol-4-ylamine and 1-Amino-2, 5-di-N-heptyl-1, 3, 4-triazole. This chemical's molecular formula is C16H32N4 and molecular weight is 280.45. What's more, its systematic name is called 3, 5-Diheptyl-4H-1, 2, 4-triazol-4-amine. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxidant.

Physical properties about 4H-1, 2, 4-Triazol-4-amine, 3, 5-diheptyl- are: (1)ACD/LogP: 5.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.43; (4)ACD/LogD (pH 7.4): 5.5; (5)ACD/BCF (pH 5.5): 7570.87; (6)ACD/BCF (pH 7.4): 8975.5; (7)ACD/KOC (pH 5.5): 19814.53; (8)ACD/KOC (pH 7.4): 23490.75; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 33.95 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 85.34 cm3; (15)Molar Volume: 276.9 cm3; (16)Surface Tension: 37 dyne/cm; (17)Density: 1.01 g/cm3; (18)Flash Point: 217.6 °C; (19)Enthalpy of Vaporization: 69.26 kJ/mol; (20)Boiling Point: 436.2 °C at 760 mmHg; (21)Vapour Pressure: 8.24E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: n1nc(n(c1CCCCCCC)N)CCCCCCC
(2) InChI: InChI=1/C16H32N4/c1-3-5-7-9-11-13-15-18-19-16(20(15)17)14-12-10-8-6-4-2/h3-14,17H2,1-2H3
(3) InChIKey: HTAVZCVYBKYBBM-UHFFFAOYAL