[1,2,4]Triazolo[4,3-a]pyridin-3-ylmethanamine dihydrochloride , CAS No.91981-60-1

CAS: 91981-60-1 Cat. No.: T967304 Molecular Weight: 221.080 EC Number: 840-735-1

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=NN=C(N2C=C1)CN.Cl.Cl
• IUPAC Name: [1,2,4]triazolo[4,3-a]pyridin-3-ylmethanamine;dihydrochloride
• InChIKey: PJCXRTGEVVDRPB-UHFFFAOYSA-N
• INCHI: 1S/C7H8N4.2ClH/c8-5-7-10-9-6-3-1-2-4-11(6)7;;/h1-4H,5,8H2;2*1H
• Molecular Weight: 221.080

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: Aralkylamines Pyridines and derivatives Triazoles Heteroaromatic compounds Azacyclic compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyridine - Aralkylamine - Pyridine - Azole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Azacycle - Amine - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Hydrochloride - 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: 221.080 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 220.028 Da
• Monoisotopic Mass: 220.028 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 138.000
• 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: 3

XLogP3