2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone

C4H2F3N3O — CID 62065047

IUPAC2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C4H2F3N3O/c5-4(6,7)2(11)3-8-1-9-10-3/h1H,(H,8,9,10)
InChIKeyJVQCXIAHNVEUBH-UHFFFAOYSA-N
MW165.07 g/mol
LogP0.55
Rot. Bonds1

About 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone

2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 62065047) has the molecular formula C4H2F3N3O and a molecular weight of 165.07 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone
PubChem CID62065047
Molecular FormulaC4H2F3N3O
Molecular Weight165.07 g/mol
Exact Mass165.01
IUPAC Name2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C4H2F3N3O/c5-4(6,7)2(11)3-8-1-9-10-3/h1H,(H,8,9,10)
InChIKeyJVQCXIAHNVEUBH-UHFFFAOYSA-N
XLogP0.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.07
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone (CID 62065047) is 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone is O=C(c1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is JVQCXIAHNVEUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3N3O/c5-4(6,7)2(11)3-8-1-9-10-3/h1H,(H,8,9,10).
What are the key properties of 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone?
2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 165.07 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 62065047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).