3-(2-Amino[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl acetate , CAS No.85599-38-8

CAS: 85599-38-8 Cat. No.: A1347156 Molecular Weight: 235.25 PubChem CID: 2763707

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(=O)OCCCC1=CN2C(=NC(=N2)N)N=C1
• IUPAC Name: 3-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl acetate
• InChIKey: APRIDGPJTJZUPT-UHFFFAOYSA-N
• INCHI: 1S/C10H13N5O2/c1-7(16)17-4-2-3-8-5-12-10-13-9(11)14-15(10)6-8/h5-6H,2-4H2,1H3,(H2,11,14)
• Isomeric SMILES: CC(=O)OCCCC1=CN2C(=NC(=N2)N)N=C1
• PubChem CID: 2763707
• Molecular Weight: 235.25

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: Pyrimidines and pyrimidine derivatives Triazoles Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Pyrimidine - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic 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

• Melt Point(°C): 150°
• Molecular Weight: 235.240 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 235.107 Da
• Monoisotopic Mass: 235.107 Da
• Topological Polar Surface Area: 95.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 275.000
• 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