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

C6H8FN3O — CID 126982419

IUPAC1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cn(CCF)nn1
InChIInChI=1S/C6H8FN3O/c1-5(11)6-4-10(3-2-7)9-8-6/h4H,2-3H2,1H3
InChIKeyJJPIGZDLBRJMAL-UHFFFAOYSA-N
MW157.15 g/mol
LogP0.45
Rot. Bonds3

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

1-[1-(2-fluoroethyl)triazol-4-yl]ethanone (PubChem CID 126982419) has the molecular formula C6H8FN3O and a molecular weight of 157.15 g/mol. Its IUPAC name is 1-[1-(2-fluoroethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
PubChem CID126982419
Molecular FormulaC6H8FN3O
Molecular Weight157.15 g/mol
Exact Mass157.07
IUPAC Name1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cn(CCF)nn1
InChIInChI=1S/C6H8FN3O/c1-5(11)6-4-10(3-2-7)9-8-6/h4H,2-3H2,1H3
InChIKeyJJPIGZDLBRJMAL-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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Related Compounds

1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821
1-(2-fluoroethyl)triazole-4-carboxylic acid;prop-2-ynoic acid
CID 160983229
1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone
CID 164663036
1-[1-[(2-methyltetrazol-5-yl)methyl]triazol-4-yl]ethanone
CID 130566954
4-(5-ethyl-4,5-dimethylhepta-2,3-dien-2-yl)-1-(2-fluoroethyl)triazole
CID 88942284
ethane;1-(1-methyltriazol-4-yl)ethanone
CID 142493960
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
1-[1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]ethanone
CID 130566968
[1-(2-fluoroethyl)triazol-4-yl]methanamine
CID 80694161
(2R)-2-[2-(4-acetyltriazol-1-yl)ethyl]piperazine-1,4-dicarboxylic acid
CID 68991454

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoroethyl)triazol-4-yl]ethanone?
The IUPAC name of 1-[1-(2-fluoroethyl)triazol-4-yl]ethanone (CID 126982419) is 1-[1-(2-fluoroethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2-fluoroethyl)triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(2-fluoroethyl)triazol-4-yl]ethanone is CC(=O)c1cn(CCF)nn1.
What is the InChIKey of 1-[1-(2-fluoroethyl)triazol-4-yl]ethanone?
The InChIKey is JJPIGZDLBRJMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O/c1-5(11)6-4-10(3-2-7)9-8-6/h4H,2-3H2,1H3.
What are the key properties of 1-[1-(2-fluoroethyl)triazol-4-yl]ethanone?
1-[1-(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-[1-(2-fluoroethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 126982419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).