1,2,4-Triazole-3-carboxylic acid - CAS 4928-87-4
Catalog: |
BB026681 |
Product Name: |
1,2,4-Triazole-3-carboxylic acid |
CAS: |
4928-87-4 |
Synonyms: |
1H-1,2,4-Triazole-3-carboxylic acid; s-Triazole-3-carboxylic acid; 4H-1,2,4-Triazole-3-carboxylic acid; NSC 165527; NSC 202574; Ribavirin EP Impurity C; Ribavirin Impurity C |
IUPAC Name: | 1H-1,2,4-triazole-5-carboxylic acid |
Description: | An impurity of Ribavirin. Ribavirin is an anti-viral medication used to treat RSV infection, hepatitis C, and viral hemorrhagic fever. |
Molecular Weight: | 113.07 |
Molecular Formula: | C3H3N3O2 |
Canonical SMILES: | C1=NNC(=N1)C(=O)O |
InChI: | InChI=1S/C3H3N3O2/c7-3(8)2-4-1-5-6-2/h1H,(H,7,8)(H,4,5,6) |
InChI Key: | LJVQHXICFCZRJN-UHFFFAOYSA-N |
Boiling Point: | 444.6±28.0°C at 760 mmHg |
Melting Point: | 135-137°C |
Purity: | ≥95% |
Density: | 1.694±0.06 g/cm3 |
Solubility: | Soluble in Aqueous Base (Slightly), DMSO (Slightly, Sonicated), Methanol (Slightly, Heated, Sonicated) |
Appearance: | White to Off-white Solid |
Storage: | Store at -20°C |
MDL: | MFCD00078268 |
LogP: | -0.49710 |
GHS Hazard Statement: | H315 (97.87%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2016096827-A1 | Tank-binding kinase inhibitor compounds | 20140926 |
US-2015031668-A1 | Chroman derivatives as trpm8 inhibitors | 20130718 |
WO-2014151936-A1 | Octahydropyrrolopyrroles, their preparation and use | 20130314 |
WO-2014158998-A1 | Substituted pyridine and pyrazine compounds as pde4 inhibitors | 20130314 |
US-2015322294-A1 | Polishing composition | 20121228 |
PMID | Publication Date | Title | Journal |
21835675 | 20120301 | Sonochemical syntheses and characterization of nano-sized lead(II) coordination polymer with ligand 1H-1,2,4-triazole-3-carboxylate | Ultrasonics sonochemistry |
22666041 | 20120101 | Pressure and temperature spin crossover sensors with optical detection | Sensors (Basel, Switzerland) |
21836950 | 20110701 | Bis(μ-5-diisopropyl-amino-1,2,3,4-tetra-zolido-κN:N)bis-[(triisopropyl-phosphane)copper(I)] | Acta crystallographica. Section E, Structure reports online |
21954363 | 20110101 | Spin transition sensors based on β-amino-acid 1,2,4-triazole derivative | International journal of molecular sciences |
21339976 | 20101227 | Flexible and asymmetric ligand in constructing coordinated complexes: synthesis, crystal structures and fluorescent characterization | International journal of molecular sciences |
Complexity: | 105 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 113.022526347 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 113.022526347 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 78.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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