1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole

C6H6F5N3 — CID 89415696

IUPAC1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)CCn1cncn1
InChIInChI=1S/C6H6F5N3/c7-5(8,6(9,10)11)1-2-14-4-12-3-13-14/h3-4H,1-2H2
InChIKeyGGCSJPJIPWHJSW-UHFFFAOYSA-N
MW215.12 g/mol
LogP1.87
Rot. Bonds3

About 1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole

1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole (PubChem CID 89415696) has the molecular formula C6H6F5N3 and a molecular weight of 215.12 g/mol. Its IUPAC name is 1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole
PubChem CID89415696
Molecular FormulaC6H6F5N3
Molecular Weight215.12 g/mol
Exact Mass215.05
IUPAC Name1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)CCn1cncn1
InChIInChI=1S/C6H6F5N3/c7-5(8,6(9,10)11)1-2-14-4-12-3-13-14/h3-4H,1-2H2
InChIKeyGGCSJPJIPWHJSW-UHFFFAOYSA-N
XLogP1.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.12
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole?
The IUPAC name of 1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole (CID 89415696) is 1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole?
The canonical SMILES for 1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole is FC(F)(F)C(F)(F)CCn1cncn1.
What is the InChIKey of 1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole?
The InChIKey is GGCSJPJIPWHJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5N3/c7-5(8,6(9,10)11)1-2-14-4-12-3-13-14/h3-4H,1-2H2.
What are the key properties of 1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole?
1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole has a molecular weight of 215.12 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,4-pentafluorobutyl)-1,2,4-triazole is sourced from PubChem (CID 89415696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).