Bas 01152564 - ≥95% , CAS No.41266-68-6

CAS: 41266-68-6 Cat. No.: B1360406 Fórmula: C₅H₅N₅OS Peso molecular: 183.19 PubChem CID: 135451353

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1=C(N2C(=NNC2=S)NC1=O)N
• IUPAC Name: 5-amino-3-sulfanylidene-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• InChIKey: MRCIJKJAQFEBSP-UHFFFAOYSA-N
• INCHI: 1S/C5H5N5OS/c6-2-1-3(11)7-4-8-9-5(12)10(2)4/h1H,6H2,(H,9,12)(H,7,8,11)
• SMILES isoméricas: C1=C(N2C(=NNC2=S)NC1=O)N
• PubChem CID: 135451353
• Peso molecular: 183.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Vinylogous amides Triazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Aminopyrimidine - Pyrimidone - Pyrimidine - Azole - Triazole - 1,2,4-triazole - Vinylogous amide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organic oxide - Amine - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 183.190 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 183.021 Da
• Monoisotopic Mass: 183.021 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 333.000
• 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