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89417-77-6

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Basic Information
CAS No.: 89417-77-6
Name: 1-Propyl-1,2,4-triazole
Article Data: 10
Molecular Structure:
Molecular Structure of 89417-77-6 (1-Propyl-1,2,4-triazole)
Formula: C5H9N3
Molecular Weight: 111.15
Synonyms: 1-Propyl-1H-1,2,4-triazole;1H-1,2,4-Triazole, 1-propyl-;
Density: 1.07 g/cm3
Boiling Point: 203.9 °C at 760 mmHg
Flash Point: 77.1 °C
PSA: 30.71000
LogP: 0.68810
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Specification

The 1-Propyl-1,2,4-triazole, with the CAS registry number 89417-77-6, is also known as 1H-1,2,4-Triazole, 1-propyl-. This chemical's molecular formula is C5H9N3 and molecular weight is 111.15. What's more, its systematic name is 1-propyl-1H-1,2,4-triazole. 

Physical properties of 1-Propyl-1,2,4-triazole are: (1)ACD/LogP: 0.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.2; (4)ACD/BCF (pH 5.5): 1; (5)ACD/KOC (pH 5.5): 30.32; (6)ACD/KOC (pH 7.4): 30.67; (7)#H bond acceptors: 3; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 30.71 Å2; (11)Index of Refraction: 1.548; (12)Molar Refractivity: 32.91 cm3; (13)Molar Volume: 103.4 cm3; (14)Surface Tension: 39 dyne/cm; (15)Density: 1.07 g/cm3; (16)Flash Point: 77.1 °C; (17)Enthalpy of Vaporization: 44.02 kJ/mol; (18)Boiling Point: 203.9 °C at 760 mmHg; (19)Vapour Pressure: 0.27 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCn1cncn1
(2)InChI: InChI=1S/C5H9N3/c1-2-3-8-5-6-4-7-8/h4-5H,2-3H2,1H3
(3)InChIKey: CUOVNMDNRAZFDH-UHFFFAOYSA-N