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| CAS No.: | 42131-33-9 |
|---|---|
| Name: | 1,2,4-Triazol-5-one |
| Molecular Structure: | |
 |
|
| Formula: | C2H3N3O |
| Molecular Weight: | 85.06 |
| Synonyms: | 1,2,4-Triazol-5-One |
| Density: | 1.767g/cm3 |
| Melting Point: | 235-237 °C |
| Boiling Point: | 108.608ºC at 760 mmHg |
| Flash Point: | 27.084ºC |
| PSA: | 54.15000 |
| LogP: | -1.09270 |
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Specification
The 1,2,4-Triazol-5-one, with the CAS registry number 42131-33-9, is also known as 1,2,4-Triazol-5-one. This chemical's molecular formula is C2HN3O and molecular weight is 83.05. Its systematic name is called 3H-1,2,4-triazol-3-one.
Physical properties of 1,2,4-Triazol-5-one: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 4; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.754; (13)Molar Refractivity: 19.222 cm3; (14)Molar Volume: 46.994 cm3; (15)Surface Tension: 82.689 dyne/cm; (16)Density: 1.767 g/cm3; (17)Flash Point: 27.084 °C; (18)Enthalpy of Vaporization: 34.738 kJ/mol; (19)Boiling Point: 108.608 °C at 760 mmHg; (20)Vapour Pressure: 25.722 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1/N=C\N=N\1
(2)InChI: InChI=1/C2HN3O/c6-2-3-1-4-5-2/h1H
(3)InChIKey: MDTUWBLTRPRXBX-UHFFFAOYAQ