1-[3-(2-fluoroethyl)triazol-4-yl]ethanone

C6H8FN3O — CID 84650524

IUPAC1-[3-(2-fluoroethyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1CCF
InChIInChI=1S/C6H8FN3O/c1-5(11)6-4-8-9-10(6)3-2-7/h4H,2-3H2,1H3
InChIKeyNWWJJZBCZRBFNY-UHFFFAOYSA-N
MW157.15 g/mol
LogP0.45
Rot. Bonds3

About 1-[3-(2-fluoroethyl)triazol-4-yl]ethanone

1-[3-(2-fluoroethyl)triazol-4-yl]ethanone (PubChem CID 84650524) has the molecular formula C6H8FN3O and a molecular weight of 157.15 g/mol. Its IUPAC name is 1-[3-(2-fluoroethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-fluoroethyl)triazol-4-yl]ethanone
PubChem CID84650524
Molecular FormulaC6H8FN3O
Molecular Weight157.15 g/mol
Exact Mass157.07
IUPAC Name1-[3-(2-fluoroethyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1CCF
InChIInChI=1S/C6H8FN3O/c1-5(11)6-4-8-9-10(6)3-2-7/h4H,2-3H2,1H3
InChIKeyNWWJJZBCZRBFNY-UHFFFAOYSA-N
XLogP0.45
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.15
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoroethyl)triazol-4-yl]ethanone?
The IUPAC name of 1-[3-(2-fluoroethyl)triazol-4-yl]ethanone (CID 84650524) is 1-[3-(2-fluoroethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(2-fluoroethyl)triazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(2-fluoroethyl)triazol-4-yl]ethanone is CC(=O)c1cnnn1CCF.
What is the InChIKey of 1-[3-(2-fluoroethyl)triazol-4-yl]ethanone?
The InChIKey is NWWJJZBCZRBFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O/c1-5(11)6-4-8-9-10(6)3-2-7/h4H,2-3H2,1H3.
What are the key properties of 1-[3-(2-fluoroethyl)triazol-4-yl]ethanone?
1-[3-(2-fluoroethyl)triazol-4-yl]ethanone has a molecular weight of 157.15 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoroethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 84650524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).