2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone

C9H12F3N3O — CID 55208727

IUPAC2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone
SMILESCC(C)CCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C9H12F3N3O/c1-6(2)3-4-15-5-7(13-14-15)8(16)9(10,11)12/h5-6H,3-4H2,1-2H3
InChIKeyUHRQROOPOKGUCB-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.07
Rot. Bonds4

About 2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone (PubChem CID 55208727) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone
PubChem CID55208727
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone
SMILESCC(C)CCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C9H12F3N3O/c1-6(2)3-4-15-5-7(13-14-15)8(16)9(10,11)12/h5-6H,3-4H2,1-2H3
InChIKeyUHRQROOPOKGUCB-UHFFFAOYSA-N
XLogP2.07
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone (CID 55208727) is 2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone is CC(C)CCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone?
The InChIKey is UHRQROOPOKGUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6(2)3-4-15-5-7(13-14-15)8(16)9(10,11)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone has a molecular weight of 235.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone is sourced from PubChem (CID 55208727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).