Bis(pyridin-3-yl)-4H-1,2,4-triazol-4-amine - ≥97% , CAS No.38629-66-2

CAS: 38629-66-2 Cat. No.: B693109 Molecular Weight: 238.25 PubChem CID: 2768013

GRADE & PURITY ≥97%

Synonyms

3,5-Di(pyridin-3-yl)-4H-1,2,4-triazol-4-amine

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3, 5-Di(pyridin-3-yl)-4H-1, 2, 4-triazol-4-amine

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)C2=NN=C(N2N)C3=CN=CC=C3
• IUPAC Name: 3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
• InChIKey: YGQDWUDZQQZNSU-UHFFFAOYSA-N
• INCHI: 1S/C12H10N6/c13-18-11(9-3-1-5-14-7-9)16-17-12(18)10-4-2-6-15-8-10/h1-8H,13H2
• Isomeric SMILES: C1=CC(=CN=C1)C2=NN=C(N2N)C3=CN=CC=C3
• PubChem CID: 2768013
• Molecular Weight: 238.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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

• Sensitivity: light sensitive
• Molecular Weight: 238.250 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 238.097 Da
• Monoisotopic Mass: 238.097 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 247.000
• 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