ethyl 4-oxo-5-(propan-2-yl)-3H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate - ≥97% , CAS No.651744-40-0

CAS: 651744-40-0 Cat. No.: E177066 Molecular Weight: 249.27

GRADE & PURITY ≥97%

Synonyms

BDBM50515030 | SCHEMBL1683457 | ethyl 4-oxo-5-(propan-2-yl)-3H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate | BBB74440 | FT-0684946 | ETHYL 4-HYDROXY-5-ISOPROPYLPYRROLO[1,2-F][1,2,4]TRIAZINE-6-CARBOXYLATE | J-521025 | AS-34952 | ETHYL5-ISOPROPYL-4-OXO-3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BDBM50515030 | SCHEMBL1683457 | ethyl 4-oxo-5-(propan-2-yl)-3H, 4H-pyrrolo[2, 1-f][1, 2, 4]triazine-6-carboxylate | BBB74440 | FT-0684946 | ETHYL 4-HYDROXY-5-ISOPROPYLPYRROLO[1, 2-F][1, 2, 4]TRIAZINE-6-CARBOXYLATE | J-521025 | AS-34952 | ETHYL5-ISOPROPYL-4-OXO-3

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN2C(=C1C(C)C)C(=O)NC=N2
• IUPAC Name: ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• InChIKey: VTASDCRFXWOYNX-UHFFFAOYSA-N
• 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)
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolotriazines
      • Subclass Pyrrolo[2,1-f][1,2,4]triazines

• 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.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

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