1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C8H6F3N5O2 — CID 63743198

IUPAC1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H6F3N5O2/c1-3(4(17)8(9,10)11)7-14-6(16-18-7)5-12-2-13-15-5/h2-3H,1H3,(H,12,13,15)
InChIKeyJHBNIMKQNCFFAF-UHFFFAOYSA-N
MW261.16 g/mol
LogP1.09
Rot. Bonds3

About 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63743198) has the molecular formula C8H6F3N5O2 and a molecular weight of 261.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63743198
Molecular FormulaC8H6F3N5O2
Molecular Weight261.16 g/mol
Exact Mass261.05
IUPAC Name1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H6F3N5O2/c1-3(4(17)8(9,10)11)7-14-6(16-18-7)5-12-2-13-15-5/h2-3H,1H3,(H,12,13,15)
InChIKeyJHBNIMKQNCFFAF-UHFFFAOYSA-N
XLogP1.09
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63743198) is 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(C(=O)C(F)(F)F)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is JHBNIMKQNCFFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N5O2/c1-3(4(17)8(9,10)11)7-14-6(16-18-7)5-12-2-13-15-5/h2-3H,1H3,(H,12,13,15).
What are the key properties of 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 261.16 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63743198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).