7-Hydroxy-5-methyl-2-methylthio-[1,2,4]triazolo[1,5-a]pyrimidine - ≥98% , CAS No.40775-78-8

CAS: 40775-78-8 Cat. No.: H157013 Molecular Weight: 196.23 PubChem CID: 101400

GRADE & PURITY ≥98%

Synonyms

5-Methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a] pyrimidin-7-ol | AKOS002315362 | 6-Methyl, 2-methylmercapto-4-oxo-1,3,3a,7-tetrazaindene | 7-Hydroxy-5-methyl-2-methylthio-s-triazolo[1,5-alpha]pyrimidine | InChI=1/C7H8N4OS/c1-4-3-5(12)11-6(8-4)9-7(10-11)1

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Methyl-2-methylsulfanyl-[1, 2, 4]triazolo[1, 5-a] pyrimidin-7-ol | AKOS002315362 | 6-Methyl, 2-methylmercapto-4-oxo-1, 3, 3a, 7-tetrazaindene | 7-Hydroxy-5-methyl-2-methylthio-s-triazolo[1, 5-alpha]pyrimidine | InChI=1/C7H8N4OS/c1-4-3-5(12)11-6(8-4)9-7(10-11)1

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187262
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187262
• Canonical Smiles: CC1=CC(=O)N2C(=N1)N=C(N2)SC
• IUPAC Name: 5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• InChIKey: DITIBSDLGMCMTP-UHFFFAOYSA-N
• INCHI: 1S/C7H8N4OS/c1-4-3-5(12)11-6(8-4)9-7(10-11)13-2/h3H,1-2H3,(H,8,9,10)
• Isomeric SMILES: CC1=CC(=O)N2C(=N1)N=C(N2)SC
• PubChem CID: 101400
• Molecular Weight: 196.23
• Reaxy-Rn: 1109965

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: Pyrimidones Alkylarylthioethers Triazoles Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Aryl thioether - Alkylarylthioether - Pyrimidone - Pyrimidine - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Lactam - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen 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

• Sensitivity: Air Sensitive
• Molecular Weight: 196.230 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 196.042 Da
• Monoisotopic Mass: 196.042 Da
• Topological Polar Surface Area: 82.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 358.000
• 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