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| CAS No.: | 159326-71-3 |
|---|---|
| Name: | 3H-Pyrrolo[2,1-f][1,2,4]triazin-4-one |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H5N3O |
| Molecular Weight: | 135.125 |
| Synonyms: | Pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one; |
| Density: | 1.51 g/cm3 |
| Boiling Point: | 318.1 °C at 760 mmHg |
| Flash Point: | 146.2 °C |
| PSA: | 50.16000 |
| LogP: | 0.02260 |
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Specification
The 3H-Pyrrolo[2, 1-f][1, 2, 4]triazin-4-one, with the CAS registry number 159326-71-3, is also known as Pyrrolo[2, 1-f][1, 2, 4]triazin-4(3H)-one. This chemical's molecular formula is C6H5N3O and molecular weight is 135.126. What's more, its systematic name is Pyrrolo[2, 1-f][1, 2, 4]triazin-4(1H)-one.
Physical properties about 3H-Pyrrolo[2, 1-f][1, 2, 4]triazin-4-one are: (1)ACD/LogP: -0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.3; (4)ACD/LogD (pH 7.4): -0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.44; (8)ACD/KOC (pH 7.4): 16.44; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.6 Å2; (13)Index of Refraction: 1.738; (14)Molar Refractivity: 36.01 cm3; (15)Molar Volume: 89.4 cm3; (16)Polarizability: 14.27×10-24 cm3; (17)Surface Tension: 66.8 dyne/cm; (18)Density: 1.51 g/cm3; (19)Flash Point: 146.2 °C; (20)Enthalpy of Vaporization: 55.96 kJ/mol; (21)Boiling Point: 318.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000369 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C2/N=C\Nn1cccc12
(2) InChI: InChI=1/C6H5N3O/c10-6-5-2-1-3-9(5)8-4-7-6/h1-4H,(H,7,8,10)
(3) InChIKey: VYEHSYWBLDTUHX-UHFFFAOYAZ