4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one

C8H12FN3O — CID 59247906

IUPAC4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one
SMILESCC(=O)CCc1cn(CCF)nn1
InChIInChI=1S/C8H12FN3O/c1-7(13)2-3-8-6-12(5-4-9)11-10-8/h6H,2-5H2,1H3
InChIKeyJVISVIDSSYATSU-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.77
Rot. Bonds5

About 4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one

4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one (PubChem CID 59247906) has the molecular formula C8H12FN3O and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one
PubChem CID59247906
Molecular FormulaC8H12FN3O
Molecular Weight185.20 g/mol
Exact Mass185.10
IUPAC Name4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one
SMILESCC(=O)CCc1cn(CCF)nn1
InChIInChI=1S/C8H12FN3O/c1-7(13)2-3-8-6-12(5-4-9)11-10-8/h6H,2-5H2,1H3
InChIKeyJVISVIDSSYATSU-UHFFFAOYSA-N
XLogP0.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one?
The IUPAC name of 4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one (CID 59247906) is 4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one.
What is the SMILES notation for 4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one?
The canonical SMILES for 4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one is CC(=O)CCc1cn(CCF)nn1.
What is the InChIKey of 4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one?
The InChIKey is JVISVIDSSYATSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O/c1-7(13)2-3-8-6-12(5-4-9)11-10-8/h6H,2-5H2,1H3.
What are the key properties of 4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one?
4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one has a molecular weight of 185.20 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one is sourced from PubChem (CID 59247906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).