4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine hydrochloride - ≥97% , CAS No.1208673-90-8

CAS: 1208673-90-8 Cat. No.: H1000786 Molecular Weight: 160.6 EC Number: 823-052-3 PubChem CID: 135988476

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNC2=NC=NN2C1.Cl
• IUPAC Name: 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride
• InChIKey: RKGJISBIZBSNGR-UHFFFAOYSA-N
• INCHI: 1S/C5H8N4.ClH/c1-2-6-5-7-4-8-9(5)3-1;/h4H,1-3H2,(H,6,7,8);1H
• Isomeric SMILES: C1CNC2=NC=NN2C1.Cl
• PubChem CID: 135988476
• Molecular Weight: 160.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Hydropyrimidines Triazolines Amidrazones Propargyl-type 1,3-dipolar organic compounds Formamidines Azacyclic compounds Imines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - Triazoline - Carboxylic acid amidrazone - Amidine - Formamidine - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Imine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 160.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 160.052 Da
• Monoisotopic Mass: 160.052 Da
• Topological Polar Surface Area: 42.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 105.000
• 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: 2

XLogP3