1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone

C10H14F3N3O — CID 82930284

IUPAC1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCC(CC)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O/c1-3-7(4-2)5-16-6-8(14-15-16)9(17)10(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyHVXYJBMOWUBTDK-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.46
Rot. Bonds5

About 1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 82930284) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID82930284
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCC(CC)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O/c1-3-7(4-2)5-16-6-8(14-15-16)9(17)10(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyHVXYJBMOWUBTDK-UHFFFAOYSA-N
XLogP2.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 114496931
2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone
CID 62580885
2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821
2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone
CID 62581782
2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone
CID 64566160
1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 65097564
2,2,2-trifluoro-1-[1-(2-propan-2-yloxyethyl)triazol-4-yl]ethanone
CID 62579797
1-(2-ethylhexyl)triazole-4-carboxylic acid
CID 62060083
2,2,2-trifluoro-1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethanone
CID 104566929
2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone
CID 64773563
1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62582142
2,2,2-trifluoro-1-[1-[2-(2-methylimidazol-1-yl)ethyl]triazol-4-yl]ethanone
CID 55092005

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 82930284) is 1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone is CCC(CC)Cn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is HVXYJBMOWUBTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-3-7(4-2)5-16-6-8(14-15-16)9(17)10(11,12)13/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 249.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 82930284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).