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CAS No.: | 63666-11-5 |
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Name: | ethyl 5-amino-2H-1,2,4-triazole-3-carboxylate |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C5H8N4O2 |
Molecular Weight: | 156.144 |
Synonyms: | Ethyl5-amino-1H-1,2,4-triazole-3-carboxylate;NSC 148474; |
EINECS: | 675-026-4 |
Density: | 1.408 g/cm3 |
Melting Point: | 242-243℃ |
Boiling Point: | 373.9 °C at 760 mmHg |
Flash Point: | 179.9 °C |
PSA: | 93.89000 |
LogP: | 0.14480 |
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The 1H-1,2,4-Triazole-3-carboxylicacid, 5-amino-, ethyl ester, with the CAS registry number 63666-11-5, is also known as NSC148474. This chemical's molecular formula is C5H8N4O2 and molecular weight is 156.064726. Its IUPAC name is called ethyl 3-amino-1H-1,2,4-triazole-5-carboxylate.
Physical properties of 1H-1,2,4-Triazole-3-carboxylicacid, 5-amino-, ethyl ester: (1)ACD/LogP: -0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.4; (4)ACD/LogD (pH 7.4): -0.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.48; (8)ACD/KOC (pH 7.4): 13.55; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.591; (13)Molar Refractivity: 37.51 cm3; (14)Molar Volume: 110.8 cm3; (15)Surface Tension: 74.3 dyne/cm; (16)Density: 1.408 g/cm3; (17)Flash Point: 179.9 °C; (18)Enthalpy of Vaporization: 62.12 kJ/mol; (19)Boiling Point: 373.9 °C at 760 mmHg; (20)Vapour Pressure: 8.68E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=NC(=NN1)N
(2)InChI: InChI=1S/C5H8N4O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H3,6,7,8,9)
(3)InChIKey: MLVNUTAJXZZPCJ-UHFFFAOYSA-N