1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone

C5H4F3N3O — CID 82376277

IUPAC1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone
SMILESCC(=O)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O/c1-2(12)3-9-4(11-10-3)5(6,7)8/h1H3,(H,9,10,11)
InChIKeyJLJLUOWCLQIVIB-UHFFFAOYSA-N
MW179.10 g/mol
LogP1.03
Rot. Bonds1

About 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone

1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone (PubChem CID 82376277) has the molecular formula C5H4F3N3O and a molecular weight of 179.10 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone
PubChem CID82376277
Molecular FormulaC5H4F3N3O
Molecular Weight179.10 g/mol
Exact Mass179.03
IUPAC Name1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone
SMILESCC(=O)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O/c1-2(12)3-9-4(11-10-3)5(6,7)8/h1H3,(H,9,10,11)
InChIKeyJLJLUOWCLQIVIB-UHFFFAOYSA-N
XLogP1.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone (CID 82376277) is 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone is CC(=O)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone?
The InChIKey is JLJLUOWCLQIVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O/c1-2(12)3-9-4(11-10-3)5(6,7)8/h1H3,(H,9,10,11).
What are the key properties of 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone?
1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone has a molecular weight of 179.10 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 82376277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).