3-Amino-1,2,4-triazole-5-carboxylic - ≥98% , CAS No.3641-13-2

CAS: 3641-13-2 Cat. No.: A151263 Molecular Weight: 128.09 Beilstein Registry Number: 26311 EC Number: 222-868-1

GRADE & PURITY ≥98%

Synonyms

3-Amino-1H-1,2,4-triazole-5-carboxylic acid # | AKOS005699370 | s-Triazole-3-carboxylic acid, 5-amino- | AKOS000296694 | N0Z8Y9VGO0 | 1H,1H,2H,2H-Perfluorooctanol | 5-Carboxy-3-amino-1,2,4-triazole | 3-Amino-1,2,4-triazole-5-carboxylic acid | 5-Amino-4H-1

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application

5-Amino-4H-1,2,4-triazole-3-carboxylic Acid is a building block used in the synthesis of purine nucleotide analogs by a promiscuous hypoxanthine phosphoribosyltransferase.

Specifications

Synonyms

3-Amino-1H-1, 2, 4-triazole-5-carboxylic acid # | AKOS005699370 | s-Triazole-3-carboxylic acid, 5-amino- | AKOS000296694 | N0Z8Y9VGO0 | 1H, 1H, 2H, 2H-Perfluorooctanol | 5-Carboxy-3-amino-1, 2, 4-triazole | 3-Amino-1, 2, 4-triazole-5-carboxylic acid | 5-Amino-4H-1

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1(=NC(=NN1)N)C(=O)O
• IUPAC Name: 3-amino-1H-1,2,4-triazole-5-carboxylic acid
• InChIKey: MVRGLMCHDCMPKD-UHFFFAOYSA-N
• INCHI: 1S/C3H4N4O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H3,4,5,6,7)
• Isomeric SMILES: C1(=NC(=NN1)N)C(=O)O
• Molecular Weight: 128.09
• Beilstein: 26311
• Reaxy-Rn: 511668
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=511668&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-triazole - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 128.090 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 128.033 Da
• Monoisotopic Mass: 128.033 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Liu Jiadi, Dong Yawen, Kang Yu, Kong Qian, Wang Kuaibing, Mao Feifei, Bu Yuanqing, Zhou Rong, Zhang Chunyong, Wu Hua.  (2023)  Exploration for cobalt/nitrogen-doped catalyst to creatinine degradation via peroxymonosulfate activation: toxicity evaluation, statistical modeling, and mechanisms study.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  30  (50): (109110-109122).  [PMID:37770734] [10.1007/s11356-023-29990-9]

2. Taiwen Zhang, Jun Guo, Yiju Zhang, Dan Zhang, Lin Lu, Shuangyan Qiu, Jiangqin Zhong.  (2023)  Synthesis, Characterization, and Catalytic Performance of Modified Keggin-type Calix[6]arene-like Polyoxometalates.  ChemistrySelect,  8  (26): (e202204971).  [PMID:] [10.1002/slct.202204971]