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4-Chloro-2-iodopyrrolo[1,2-f][1,2,4]triazine , CAS No.1039364-45-8
Basic Description
Synonyms
1039364-45-8 | 4-chloro-2-iodopyrrolo[2,1-f][1,2,4]triazine | 4-Chloro-2-iodopyrrolo[1,2-f][1,2,4]triazine | MFCD11505876 | SCHEMBL10001043 | DTXSID50647727 | AKOS015949590 | PB28273 | SY259681 | CS-0096514 | FT-0685620 | P11134 | A800853 | J-514954 | W-204516 | 4-Chloro-2-iodopyrrolo
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
Aryl iodides Aryl chlorides 1,2,4-triazines Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrrolo[2,1-f][1,2,4]triazine - Aryl chloride - Aryl halide - Aryl iodide - Triazine - 1,2,4-triazine - Pyrrole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organoiodide - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen 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.
Names and Identifiers
IUPAC Name
4-chloro-2-iodopyrrolo[2,1-f][1,2,4]triazine
INCHI
InChI=1S/C6H3ClIN3/c7-5-4-2-1-3-11(4)10-6(8)9-5/h1-3H
InChIKey
ACSUHYOSODMNIG-UHFFFAOYSA-N
Smiles
C1=CN2C(=C1)C(=NC(=N2)I)Cl
Isomeric SMILES
C1=CN2C(=C1)C(=NC(=N2)I)Cl
Molecular Weight
279.47
Reaxy-Rn
18435021
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18435021&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
279.460 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
278.906 Da
Monoisotopic Mass
278.906 Da
Topological Polar Surface Area
30.200 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
157.000
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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