3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone

C6H4F3N3O — CID 90768620

IUPAC3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone
SMILESC=C=O.FC(F)=Cc1n[nH]c(F)n1
InChIInChI=1S/C4H2F3N3.C2H2O/c5-2(6)1-3-8-4(7)10-9-3;1-2-3/h1H,(H,8,9,10);1H2
InChIKeyLYLKITCONJZHJV-UHFFFAOYSA-N
MW191.11 g/mol
LogP1.19
Rot. Bonds1

About 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone

3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone (PubChem CID 90768620) has the molecular formula C6H4F3N3O and a molecular weight of 191.11 g/mol. Its IUPAC name is 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone.

Molecular Properties

Compound Name3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone
PubChem CID90768620
Molecular FormulaC6H4F3N3O
Molecular Weight191.11 g/mol
Exact Mass191.03
IUPAC Name3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone
SMILESC=C=O.FC(F)=Cc1n[nH]c(F)n1
InChIInChI=1S/C4H2F3N3.C2H2O/c5-2(6)1-3-8-4(7)10-9-3;1-2-3/h1H,(H,8,9,10);1H2
InChIKeyLYLKITCONJZHJV-UHFFFAOYSA-N
XLogP1.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 20684992
5-(2,2-difluoroethenyl)-3-(1-fluoroethenyl)-1H-1,2,4-triazole
CID 20684993
5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole
CID 21134653
3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole
CID 22956415
5-(2,2-difluoroethenyl)-3-(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole
CID 59878505
ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 91571618
3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate
CID 161144865
3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene
CID 90807730
1,1-difluoroethene;3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole
CID 91107740
5-(2,2-difluoroethenyl)-3-(1-fluoroethenyl)-1H-1,2,4-triazole;hydrate
CID 161840725

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone?
The IUPAC name of 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone (CID 90768620) is 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone.
What is the SMILES notation for 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone?
The canonical SMILES for 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone is C=C=O.FC(F)=Cc1n[nH]c(F)n1.
What is the InChIKey of 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone?
The InChIKey is LYLKITCONJZHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3N3.C2H2O/c5-2(6)1-3-8-4(7)10-9-3;1-2-3/h1H,(H,8,9,10);1H2.
What are the key properties of 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone?
3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone has a molecular weight of 191.11 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone is sourced from PubChem (CID 90768620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).