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| CAS No.: | 64922-04-9 |
|---|---|
| Name: | 1H-[1,2,4]Triazole-3-carboxylic acid, ethyl ester |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C5H7N3O2 |
| Molecular Weight: | 141.129 |
| Synonyms: | 1H-1,2,4-Triazole-3-carboxylicacid, ethyl ester (9CI);s-Triazole-3-carboxylic acid, ethyl ester (7CI);Ethyl 1,2,4-triazole-3-carboxylate;Ethyl 4H-[1,2,4]triazole-3-carboxylate;NSC 80859;Ethyl 1H-1,2,4-Triazole-3-Carboxylate; |
| Density: | 1.299 g/cm3 |
| Melting Point: | 178 °C(Solv: ethanol (64-17-5)) |
| Boiling Point: | 288.7 °C at 760 mmHg |
| Flash Point: | 128.4 °C |
| PSA: | 67.87000 |
| LogP: | -0.01860 |
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- Total:23 Page 1 of 1 1
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Specification
The 1H-1,2,4-Triazole-5-carboxylicacid, ethyl ester, with the CAS registry number 64922-04-9, is also known as Ethyl 1,2,4-triazole-3-carboxylate. It belongs to the product category of Carboxylicester. This chemical's molecular formula is C5H7N3O2 and molecular weight is 141.13. What's more, its systematic name is ethyl 1H-1,2,4-triazole-5-carboxylate.
Physical properties of 1H-1,2,4-Triazole-5-carboxylicacid, ethyl ester are: (1)ACD/LogP: -0.13; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 20.12; (6)ACD/KOC (pH 7.4): 15.88; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 57.01 Å2; (11)Index of Refraction: 1.524; (12)Molar Refractivity: 33.27 cm3; (13)Molar Volume: 108.6 cm3; (14)Polarizability: 13.19×10-24cm3; (15)Surface Tension: 58 dyne/cm; (16)Density: 1.299 g/cm3; (17)Flash Point: 128.4 °C; (18)Enthalpy of Vaporization: 52.79 kJ/mol; (19)Boiling Point: 288.7 °C at 760 mmHg; (20)Vapour Pressure: 0.00231 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1ncnn1
(2)InChI: InChI=1S/C5H7N3O2/c1-2-10-5(9)4-6-3-7-8-4/h3H,2H2,1H3,(H,6,7,8)
(3)InChIKey: DHZYWCBUDKTLGD-UHFFFAOYSA-N