5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole

C6H2F9N3 — CID 172853821

IUPAC5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ncn[nH]1
InChIInChI=1S/C6H2F9N3/c7-3(8,2-16-1-17-18-2)4(9,10)5(11,12)6(13,14)15/h1H,(H,16,17,18)
InChIKeyYKTATRCIBCVNFK-UHFFFAOYSA-N
MW287.09 g/mol
LogP2.73
Rot. Bonds3

About 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole

5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole (PubChem CID 172853821) has the molecular formula C6H2F9N3 and a molecular weight of 287.09 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole
PubChem CID172853821
Molecular FormulaC6H2F9N3
Molecular Weight287.09 g/mol
Exact Mass287.01
IUPAC Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ncn[nH]1
InChIInChI=1S/C6H2F9N3/c7-3(8,2-16-1-17-18-2)4(9,10)5(11,12)6(13,14)15/h1H,(H,16,17,18)
InChIKeyYKTATRCIBCVNFK-UHFFFAOYSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.09
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;5-(trifluoromethyl)-1H-1,2,4-triazole
CID 175347960
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CID 164943779
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,3,5-triazine
CID 18974137
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole
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5-[diphenyl-[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 70476522
5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole
CID 2775813
3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 140635081
3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole
CID 45074915
5-(trifluoromethyl)-1H-1,2,4-triazin-6-one
CID 167201583
5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole
CID 141346603
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
1H-1,2,4-triazol-5-amine
CID 22743754

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole (CID 172853821) is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ncn[nH]1.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole?
The InChIKey is YKTATRCIBCVNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F9N3/c7-3(8,2-16-1-17-18-2)4(9,10)5(11,12)6(13,14)15/h1H,(H,16,17,18).
What are the key properties of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole?
5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole has a molecular weight of 287.09 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole is sourced from PubChem (CID 172853821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).