1H-1,2,3-Triazole-5-carboxylic acid supplier

Name
1,2,3-TRIAZOLE-4-CARBOXYLIC ACID
EINECS
CAS No. 16681-70-2
Article Data17
CAS DataBase
Density 1.694 g/cm³
Solubility
Melting Point 213 °C(Solv: water (7732-18-5))
Formula C₃H₃N₃O₂
Boiling Point 446.2 °C at 760 mmHg
Molecular Weight 113.076
Flash Point 223.7 °C
Transport Information
Appearance
Safety
Risk Codes Xi:;
Molecular Structure
Hazard Symbols Xi
Synonyms 1H-1,2,3-Triazole-4-carboxylicacid (9CI);v-Triazole-4-carboxylic acid (6CI,7CI,8CI);1,2,3-Triazole-4-carboxylic acid;3H-1,2,3-Triazole-4-carboxylic acid;4-Carboxy-1,2,3-triazole;NSC 77700;
PSA 78.87000
LogP -0.49710

1H-1,2,3-Triazole-5-carboxylic acid Specification

The 1H-1,2,3-Triazole-5-carboxylic acid is an organic compound with the formula C₃H₃N₃O₂. The IUPAC name of this chemical is 2H-triazole-4-carboxylic acid. With the CAS registry number 16681-70-2, it is also named as 4-Carboxy-1,2,3-triazole. The molecular weight is 113.07482.

The other characteristics of 1H-1,2,3-Triazole-5-carboxylic acid can be summarized as: (1)ACD/LogP: -0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.8; (4)ACD/LogD (pH 7.4): -3.73; (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: 2; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.631; (13)Molar Refractivity: 23.79 cm³; (14)Molar Volume: 66.7 cm³; (15)Polarizability: 9.43×10^-24 cm³; (16)Surface Tension: 112.4 dyne/cm; (17)Enthalpy of Vaporization: 74.23 kJ/mol; (18)Vapour Pressure: 9.57E-09 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 5; (21)Exact Mass: 113.022526; (22)MonoIsotopic Mass: 113.022526; (23)Topological Polar Surface Area: 78.9; (24)Heavy Atom Count: 8; (25)Complexity: 105.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1nnnc1
2. InChI:InChI=1/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)
3. InChIKey:GTODOEDLCNTSLG-UHFFFAOYAE
4. Std. InChI:InChI=1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)
5. Std. InChIKey:GTODOEDLCNTSLG-UHFFFAOYSA-N

Product Name

1,2,3-TRIAZOLE-4-CARBOXYLIC ACID

1H-1,2,3-Triazole-5-carboxylic acid Specification

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