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4-(2-Fluorophenyl)-1H-1,2,4-triazol-5(4H)-one - 98%, high purity , CAS No.1065074-15-8
Discover 4-(2-Fluorophenyl)-1H-1,2,4-triazol-5(4H)-one by Aladdin Scientific in 98% for only $2,318.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
4-(2-FLUOROPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE | 1065074-15-8 | 4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one | DTXSID60674721 | MFCD11504880 | AKOS006325244 | CS-0207867 | 4-(2-Fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Triazoles
Intermediate Tree Nodes
Phenyltriazoles
Direct Parent
Phenyl-1,2,4-triazoles
Alternative Parents
Fluorobenzenes Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyl-1,2,4-triazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
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-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
INCHI
InChI=1S/C8H6FN3O/c9-6-3-1-2-4-7(6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
InChIKey
RUAZYMIYEVXDRP-UHFFFAOYSA-N
Smiles
C1=CC=C(C(=C1)N2C=NNC2=O)F
Isomeric SMILES
C1=CC=C(C(=C1)N2C=NNC2=O)F
Molecular Weight
179.2
Reaxy-Rn
21965604
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21965604&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
179.150 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
179.049 Da
Monoisotopic Mass
179.049 Da
Topological Polar Surface Area
44.700 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
244.000
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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