Methyl 2-amino-[1，2，4]triazolo[1，5-a]pyridine-6-carboxylate - ≥95% , CAS No.1094107-41-1

CAS: 1094107-41-1 Cat. No.: M734143 Molecular Weight: 192.17 PubChem CID: 57362690

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CN2C(=NC(=N2)N)C=C1
• IUPAC Name: methyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
• InChIKey: GSJSEKQHYSMYEF-UHFFFAOYSA-N
• INCHI: 1S/C8H8N4O2/c1-14-7(13)5-2-3-6-10-8(9)11-12(6)4-5/h2-4H,1H3,(H2,9,11)
• Isomeric SMILES: COC(=O)C1=CN2C(=NC(=N2)N)C=C1
• PubChem CID: 57362690
• Molecular Weight: 192.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyridines
• Alternative Parents: Pyridinecarboxylic acids Vinylogous amides Triazoles Methyl esters Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Triazolopyridine - Pyridine - Azole - Heteroaromatic compound - 1,2,4-triazole - Vinylogous amide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyridines. These are compounds containing a triazole ring fused to a pyridine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 192.170 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 192.065 Da
• Monoisotopic Mass: 192.065 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• 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