1,2,3-Triazole-4,5-dicarboxylic acid

• CAS: 4546-95-6
• Catalog Number: ACM4546956-2
• Category: Polymer/Macromolecule
• Molecular Weight: 157.08
• Molecular Formula: C4H3N3O4
• Synonyms: 1H-1,2,3-Triazole-4,5-Dicarboxylic Acid; 2H-triazole-4,5-dicarboxylic acid
• IUPAC Name: 2H-triazole-4,5-dicarboxylic acid
• InChI: InChI=1S/C4H3N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h(H,8,9)(H,10,11)(H,5,6,7)
• InChI Key: TZFOEYRGARRRGO-UHFFFAOYSA-N
• Appearance: White solid
• Complexity: 174
• CompoundIs Canonicalized: Yes
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Exact Mass: 157.01235559g/mol
• Formal Charge: 0
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 6
• Hydrogen Bond Donor Count: 3
• Isotope Atom Count: 0
• Monoisotopic Mass: 157.01235559g/mol
• NSC Number: 83126
• Rotatable Bond Count: 2
• Topological Polar Surface Area: 116Ų
• Undefined Atom Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• XLogP3: -0.7

Custom Q&A

What is the molecular formula of 1,2,3-Triazole-4,5-dicarboxylic acid?

The molecular formula of 1,2,3-Triazole-4,5-dicarboxylic acid is C4H3N3O4.

What is the molecular weight of 1,2,3-Triazole-4,5-dicarboxylic acid?

The molecular weight of 1,2,3-Triazole-4,5-dicarboxylic acid is 157.08 g/mol.

What is the computed IUPAC name of 1,2,3-Triazole-4,5-dicarboxylic acid?

The computed IUPAC name of 1,2,3-Triazole-4,5-dicarboxylic acid is 2H-triazole-4,5-dicarboxylic acid.

What is the InChI representation of 1,2,3-Triazole-4,5-dicarboxylic acid?

The InChI representation of 1,2,3-Triazole-4,5-dicarboxylic acid is InChI=1S/C4H3N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h(H,8,9)(H,10,11)(H,5,6,7).

What is the InChIKey of 1,2,3-Triazole-4,5-dicarboxylic acid?

The InChIKey of 1,2,3-Triazole-4,5-dicarboxylic acid is TZFOEYRGARRRGO-UHFFFAOYSA-N.

What is the canonical SMILES representation of 1,2,3-Triazole-4,5-dicarboxylic acid?

The canonical SMILES representation of 1,2,3-Triazole-4,5-dicarboxylic acid is C1(=NNN=C1C(=O)O).

What is the CAS number of 1,2,3-Triazole-4,5-dicarboxylic acid?

The CAS number of 1,2,3-Triazole-4,5-dicarboxylic acid is 4546-95-6.

What is the EC number of 1,2,3-Triazole-4,5-dicarboxylic acid?

The EC number of 1,2,3-Triazole-4,5-dicarboxylic acid is 630-615-5.

What is the ChEMBL ID of 1,2,3-Triazole-4,5-dicarboxylic acid?

The ChEMBL ID of 1,2,3-Triazole-4,5-dicarboxylic acid is CHEMBL324653.

What is the hydrogen bond donor count of 1,2,3-Triazole-4,5-dicarboxylic acid?

The hydrogen bond donor count of 1,2,3-Triazole-4,5-dicarboxylic acid is 3.

Synthetic Use

Upstream Synthesis Route 1

• 136-85-6

• 23814-12-2
• 4546-95-6

Reference: [1]Chemische Berichte,1893,vol. 26,p. 2736

Upstream Synthesis Route 2

• 23814-12-2

• 4546-95-6

Reference: [1]Justus Liebigs Annalen der Chemie,1896,vol. 291,p. 336

Downstream Synthesis Route 1

• 4546-95-6

• 288-36-8

Reference: [1] Patent: CN106946803, 2017, A, . Location in patent: Paragraph 0035; 0040; 0041; 0045; 0046; 0050; 0051

Downstream Synthesis Route 2

• 4546-95-6
• 108-24-7

• 23012-17-1

Reference: [1]Yamada et al.
[Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1957, vol. 77, p. 452,455][Chem.Abstr., 1957, p. 14697]

* For details of the synthesis route, please refer to the original source to ensure accuracy.