2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone

C5H4F3N3O — CID 102392336

IUPAC2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1C(=O)C(F)(F)F
InChIInChI=1S/C5H4F3N3O/c1-11-4(9-2-10-11)3(12)5(6,7)8/h2H,1H3
InChIKeyLHOKPTAHIWFGDY-UHFFFAOYSA-N
MW179.10 g/mol
LogP0.56
Rot. Bonds1

About 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone

2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 102392336) has the molecular formula C5H4F3N3O and a molecular weight of 179.10 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID102392336
Molecular FormulaC5H4F3N3O
Molecular Weight179.10 g/mol
Exact Mass179.03
IUPAC Name2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1C(=O)C(F)(F)F
InChIInChI=1S/C5H4F3N3O/c1-11-4(9-2-10-11)3(12)5(6,7)8/h2H,1H3
InChIKeyLHOKPTAHIWFGDY-UHFFFAOYSA-N
XLogP0.56
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 102392336) is 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is LHOKPTAHIWFGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O/c1-11-4(9-2-10-11)3(12)5(6,7)8/h2H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone?
2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 179.10 g/mol, XLogP of 0.56, 1 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-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 102392336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).