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329064-07-5

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Basic Information
CAS No.: 329064-07-5
Name: 1,5-DIMETHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 329064-07-5 (1,5-DIMETHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID)
Formula: C5H7N3O2
Molecular Weight: 141.13
Synonyms: 1,5-Dimethyl-1H-1,2,3-triazole-4-carboxylicacid;1,5-Dimethyl-1,2,3-triazole-4-carboxylic acid;
Density: 1.44 g/cm3
Boiling Point: 343.4 °C at 760 mmHg
Flash Point: 161.5 °C
PSA: 68.01000
LogP: -0.17830
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Specification

The 1H-1,2,3-triazole-4-carboxylic acid, 1,5-dimethyl-, with the CAS registry number 329064-07-5, is also known as 1,5-Dimethyl-1,2,3-triazole-4-carboxylic acid. It belongs to the product category of Carboxylicacid. This chemical's molecular formula is C5H7N3O2 and molecular weight is 141.13. What's more, its systematic name is 1,5-dimethyl-1H-1,2,3-triazole-4-carboxylic acid.

Physical properties of 1H-1,2,3-triazole-4-carboxylic acid, 1,5-dimethyl- are: (1)ACD/LogP: -0.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.26; (4)ACD/LogD (pH 7.4): -3.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.01 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 34.43 cm3; (15)Molar Volume: 97.3 cm3; (16)Polarizability: 13.64×10-24cm3; (17)Surface Tension: 52.8 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 161.5 °C; (20)Enthalpy of Vaporization: 61.98 kJ/mol; (21)Boiling Point: 343.4 °C at 760 mmHg; (22)Vapour Pressure: 2.7E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1nnn(c1C)C
(2)InChI: InChI=1S/C5H7N3O2/c1-3-4(5(9)10)6-7-8(3)2/h1-2H3,(H,9,10)
(3)InChIKey: CTIOCGQJYWNIBA-UHFFFAOYSA-N