1,2,4-TRIAZOLE-1-ACETIC ACID

The 1H-1,2,4-Triazole-1-aceticacid, with the CAS registry number 28711-29-7, is also known as 1,2,4-Triazole-1-acetic acid. It belongs to the product categories of Carboxylic Acids; Pyrazoles & Triazoles; Pyrazoles & Triazoles. This chemical's molecular formula is C₄H₅N₃O₂ and formula weight is 127.10. What's more, its IUPAC name is 2-(1,2,4-triazol-1-yl)acetic acid.

Physical properties of 1H-1,2,4-Triazole-1-aceticacid are: (1)ACD/LogP: -1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.44; (4)ACD/LogD (pH 7.4): -4.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 57.01 Å²; (11)Index of Refraction: 1.648; (12)Molar Refractivity: 30.19 cm³; (13)Molar Volume: 82.9 cm³; (14)Surface Tension: 68.8 dyne/cm; (15)Density: 1.53 g/cm³; (16)Flash Point: 181.7 °C; (17)Enthalpy of Vaporization: 65.89 kJ/mol; (18)Boiling Point: 376.9 °C at 760 mmHg ; (19)Vapour Pressure: 2.38E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by [1,2,4]triazol-1-yl-acetic acid ethyl ester at the ambient temperature. This reaction will need reagent 1N aq. NaOH and solvent methanol with the reaction time of 15 min. The yield is about 63%.

Uses of 1H-1,2,4-Triazole-1-aceticacid: it can be used to produce (1-hydroxy-1-phosphono-2-[1,2,4]triazol-1-yl-ethyl)-phosphonic acid at the temperature of 100 - 110°C. It will need reagent H₃PO₄, PCl₃ and solvent chlorobenzene with the reaction time of 3 hours. The yield is about 32%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=NN(C=N1)CC(=O)O
(2)InChI: InChI=1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9)
(3)InChIKey: RXDBSQXFIWBJSR-UHFFFAOYSA-N