4H-1,2,4-Triazole-3,5-dicarboxylic Acid - CAS 34550-41-9
Catalog: |
BB060867 |
Product Name: |
4H-1,2,4-Triazole-3,5-dicarboxylic Acid |
CAS: |
34550-41-9 |
Synonyms: |
s-Triazole-3,5-dicarboxylic Acid; 1H- 1, 2, 4- Triazole- 3, 5- dicarboxylic Acid |
IUPAC Name: | 1H-1,2,4-triazole-3,5-dicarboxylic acid |
Description: | 4H-1,2,4-Triazole-3,5-dicarboxylic Acid can be used in the preparation of coordination polymers. It has been used in the preparation of dirhodium bipyridine complex with triazole-dicarboxylic acid as bridging ligand. |
Molecular Weight: | 157.08 |
Molecular Formula: | C4H3N3O4 |
Canonical SMILES: | C1(=NC(=NN1)C(=O)O)C(=O)O |
InChI: | InChI=1S/C4H3N3O4/c8-3(9)1-5-2(4(10)11)7-6-1/h(H,8,9)(H,10,11)(H,5,6,7) |
InChI Key: | UJXWDYHVZBKHMB-UHFFFAOYSA-N |
References: | Yan, J., et al. J. Solid State Chem., 262, 351 (2018); Ma, Q., et al. Dalton Trans., 39, 5877 (2010); Baitalik, S., et al. Polyhedron, 23, 913 (2004). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22301940 | 20120321 | Spontaneous asymmetric crystallization of a quartz-type framework from achiral precursors | Dalton transactions (Cambridge, England : 2003) |
20505855 | 20100707 | Synthesis and characterisation of Mn(II), Co(II) and Cd(II) coordination polymers of 1,2,4-triazole-3, 5-dicarboxylic acid | Dalton transactions (Cambridge, England : 2003) |
21583383 | 20090715 | Bis[triaqua-(1H-1,2,4-triazole-3,5-dicarboxyl-ato-κO,N)copper(II)] di-μ-aqua-bis-[diaqua-(1H-1,2,4-triazole-3,5-dicarboxyl-ato-κO,N)copper(II)] | Acta crystallographica. Section E, Structure reports online |
21201577 | 20080806 | catena-Poly[[triaqua-zinc(II)]-μ-1H-1,2,4-triazole-3,5-dicarboxyl-ato] | Acta crystallographica. Section E, Structure reports online |
Complexity: | 194 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 157.01235559 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 157.01235559 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 116Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.3 |
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