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Basic Information
CAS No.: 774608-90-1
Name: 5-Iodo-1H-1,2,4-triazole-3-carboxylic acid ethyl ester
Molecular Structure:
Molecular Structure of 774608-90-1 (5-Iodo-1H-1,2,4-triazole-3-carboxylic acid ethyl ester)
Formula: C5H6IN3O2
Molecular Weight: 267.02
Synonyms: 1H-1,2,4-Triazole-3-carboxylic acid, 5-iodo-, ethyl ester;Ethyl 5-iodo-1H-1,2,4-triazole-3-carboxylate;
Density: 2.043 g/cm3
Boiling Point: 376.7 °C at 760 mmHg
Flash Point: 181.7 °C
PSA: 67.87000
LogP: 0.58600
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Specification

The 5-Iodo-1H-1,2,4-triazole-3-carboxylic acid ethyl ester, with the CAS registry number 774608-90-1, is also known as 1H-1,2,4-Triazole-3-carboxylic acid, 5-iodo-, ethyl ester. This chemical's molecular formula is C5H6IN3O2 and molecular weight is 267.02. What's more, its systematic name is Ethyl 5-iodo-1H-1,2,4-triazole-3-carboxylate.

Physical properties of 5-Iodo-1H-1,2,4-triazole-3-carboxylic acid ethyl ester are: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 0.36; (5)ACD/BCF (pH 5.5): 9.36; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 155.84; (8)ACD/KOC (pH 7.4): 8.41; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.87 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 46.18 cm3; (15)Molar Volume: 130.6 cm3; (16)Polarizability: 18.3×10-24 cm3; (17)Surface Tension: 68.1 dyne/cm; (18)Density: 2.043 g/cm3; (19)Flash Point: 181.7 °C; (20)Enthalpy of Vaporization: 62.44 kJ/mol; (21)Boiling Point: 376.7 °C at 760 mmHg; (22)Vapour Pressure: 7.09E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1nc([nH]n1)I
(2)InChI: InChI=1/C5H6IN3O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H,7,8,9)
(3)InChIKey: YMFLKRFMBPWDLT-UHFFFAOYSA-N