Pyrrolo(2,1-f)(1,2,4)triazine-2,4-diamine - ≥98% , CAS No.159326-72-4

CAS: 159326-72-4 Cat. No.: P1007622 Molecular Weight: 149.150

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CN2C(=C1)C(=NC(=N2)N)N
• IUPAC Name: pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• InChIKey: PONRKWXOBUXXDV-UHFFFAOYSA-N
• INCHI: 1S/C6H7N5/c7-5-4-2-1-3-11(4)10-6(8)9-5/h1-3H,(H4,7,8,9,10)
• Molecular Weight: 149.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolotriazines
      • Subclass Pyrrolo[2,1-f][1,2,4]triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolotriazines
• Subclass: Pyrrolo[2,1-f][1,2,4]triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,1-f][1,2,4]triazines
• Alternative Parents: Aminotriazines Imidolactams 1,2,4-triazines Pyrroles Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,1-f][1,2,4]triazine - Aminotriazine - 1,2,4-triazine - Imidolactam - Triazine - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolo[2,1-f][1,2,4]triazines. These are aromatic heterocyclic compounds containing a pyrrolo[2,1-f][1,2,4]triazine ring system. Pyrrolo[2,1-f][1,2,4]triazine consists of a 1,2,4-triazine ring fused to and sharing the N2-atom with a pyrrole 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

• Molecular Weight: 149.150 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 149.07 Da
• Monoisotopic Mass: 149.07 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 150.000
• 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