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

C4H3F2N3O — CID 131296544

IUPAC2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(c1ncn[nH]1)C(F)F
InChIInChI=1S/C4H3F2N3O/c5-3(6)2(10)4-7-1-8-9-4/h1,3H,(H,7,8,9)
InChIKeyGSKLRBIDXMNCNG-UHFFFAOYSA-N
MW147.08 g/mol
LogP0.25
Rot. Bonds2

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

2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 131296544) has the molecular formula C4H3F2N3O and a molecular weight of 147.08 g/mol. Its IUPAC name is 2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone
PubChem CID131296544
Molecular FormulaC4H3F2N3O
Molecular Weight147.08 g/mol
Exact Mass147.02
IUPAC Name2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(c1ncn[nH]1)C(F)F
InChIInChI=1S/C4H3F2N3O/c5-3(6)2(10)4-7-1-8-9-4/h1,3H,(H,7,8,9)
InChIKeyGSKLRBIDXMNCNG-UHFFFAOYSA-N
XLogP0.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.08
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-1,2,4-triazol-3-yl)ethan-1-one
CID 14978342
1-(4H-1,2,4-triazol-3-yl)propan-1-one
CID 54050369
2,2,2-Trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 102392336
1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethanone
CID 82376277
3-(1,1,2,2-Tetrafluoroethyl)-1H-1,2,4-triazole
CID 87346427
1-[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]ethanone
CID 124109029
1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one
CID 171521925
(2,2-difluorocyclopropyl)-(1H-1,2,4-triazol-5-yl)methanone
CID 176188752
(2,2-difluorocyclopropyl)-(1H-1,2,4-triazol-5-yl)methanone;hydrochloride
CID 176188756
[(1S)-2,2-difluorocyclopropyl]-(1H-1,2,4-triazol-5-yl)methanone
CID 176188761
argon;(2,2-difluorocyclopropyl)-(1H-1,2,4-triazol-5-yl)methanone
CID 176188762
[(1R)-2,2-difluorocyclopropyl]-(1H-1,2,4-triazol-5-yl)methanone;hydrochloride
CID 176188767

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone (CID 131296544) is 2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone is O=C(c1ncn[nH]1)C(F)F.
What is the InChIKey of 2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is GSKLRBIDXMNCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F2N3O/c5-3(6)2(10)4-7-1-8-9-4/h1,3H,(H,7,8,9).
What are the key properties of 2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone?
2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 147.08 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 131296544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).