2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone

C9H12F3N3O — CID 55210206

IUPAC2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone
SMILESCCCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C9H12F3N3O/c1-2-3-4-5-15-6-7(13-14-15)8(16)9(10,11)12/h6H,2-5H2,1H3
InChIKeyAGYDGLJOFGALQY-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.21
Rot. Bonds5

About 2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone

2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone (PubChem CID 55210206) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone
PubChem CID55210206
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone
SMILESCCCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C9H12F3N3O/c1-2-3-4-5-15-6-7(13-14-15)8(16)9(10,11)12/h6H,2-5H2,1H3
InChIKeyAGYDGLJOFGALQY-UHFFFAOYSA-N
XLogP2.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone (CID 55210206) is 2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone is CCCCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone?
The InChIKey is AGYDGLJOFGALQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-2-3-4-5-15-6-7(13-14-15)8(16)9(10,11)12/h6H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone?
2,2,2-trifluoro-1-(1-pentyltriazol-4-yl)ethanone has a molecular weight of 235.21 g/mol, XLogP of 2.21, 5 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-pentyltriazol-4-yl)ethanone is sourced from PubChem (CID 55210206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).