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

C6H6F3N3 — CID 90807730

IUPAC3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene
SMILESC=C.FC(F)=Cc1n[nH]c(F)n1
InChIInChI=1S/C4H2F3N3.C2H4/c5-2(6)1-3-8-4(7)10-9-3;1-2/h1H,(H,8,9,10);1-2H2
InChIKeyBLGKUECWILIYPM-UHFFFAOYSA-N
MW177.13 g/mol
LogP1.98
Rot. Bonds1

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

3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene (PubChem CID 90807730) has the molecular formula C6H6F3N3 and a molecular weight of 177.13 g/mol. Its IUPAC name is 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene.

Molecular Properties

Compound Name3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene
PubChem CID90807730
Molecular FormulaC6H6F3N3
Molecular Weight177.13 g/mol
Exact Mass177.05
IUPAC Name3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene
SMILESC=C.FC(F)=Cc1n[nH]c(F)n1
InChIInChI=1S/C4H2F3N3.C2H4/c5-2(6)1-3-8-4(7)10-9-3;1-2/h1H,(H,8,9,10);1-2H2
InChIKeyBLGKUECWILIYPM-UHFFFAOYSA-N
XLogP1.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
3-(1,2,2-trifluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 59878504
5-(2,2-difluoroethenyl)-3-(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole
CID 59878505
3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole
CID 89333930
ethene;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 90743890
1-prop-2-enyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hydrazine
CID 155130452
3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole;hydrate
CID 161144865
(3Z)-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]buta-1,3-dien-2-amine
CID 174342040
(Z)-3-[5-(trifluoromethyl)-4H-[1,2,4]triazol-3-yl]-acrylonitrile
CID 24975675

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene?
The IUPAC name of 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene (CID 90807730) is 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene.
What is the SMILES notation for 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene?
The canonical SMILES for 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene is C=C.FC(F)=Cc1n[nH]c(F)n1.
What is the InChIKey of 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene?
The InChIKey is BLGKUECWILIYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3N3.C2H4/c5-2(6)1-3-8-4(7)10-9-3;1-2/h1H,(H,8,9,10);1-2H2.
What are the key properties of 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene?
3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene has a molecular weight of 177.13 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethene is sourced from PubChem (CID 90807730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).