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ethyl 4-oxo-5-(propan-2-yl)-3H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate - 97%, high purity , CAS No.651744-40-0
Basic Description
Synonyms
651744-40-0 | ETHYL 4-HYDROXY-5-ISOPROPYLPYRROLO[1,2-F][1,2,4]TRIAZINE-6-CARBOXYLATE | ETHYL 5-ISOPROPYL-4-OXO-3,4-DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZINE-6-CARBOXYLATE | ethyl 4-oxo-5-(propan-2-yl)-3H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate | CHEMBL4442070 | e
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
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
Pyrrole carboxylic acids and derivatives Substituted pyrroles 1,2,4-triazines Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrrolo[2,1-f][1,2,4]triazine - Pyrrole-3-carboxylic acid or derivatives - 1,2,4-triazine - Triazine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - 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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
INCHI
InChI=1S/C12H15N3O3/c1-4-18-12(17)8-5-15-10(9(8)7(2)3)11(16)13-6-14-15/h5-7H,4H2,1-3H3,(H,13,14,16)
InChIKey
VTASDCRFXWOYNX-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=CN2C(=C1C(C)C)C(=O)NC=N2
Isomeric SMILES
CCOC(=O)C1=CN2C(=C1C(C)C)C(=O)NC=N2
Molecular Weight
249.27
Reaxy-Rn
10005846
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10005846&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
249.270 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
249.111 Da
Monoisotopic Mass
249.111 Da
Topological Polar Surface Area
72.700 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
381.000
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
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