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

C7H5F2N5O2 — CID 63346798

IUPAC1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(-c2ncn[nH]2)no1)C(F)F
InChIInChI=1S/C7H5F2N5O2/c8-5(9)3(15)1-4-12-7(14-16-4)6-10-2-11-13-6/h2,5H,1H2,(H,10,11,13)
InChIKeyNAXBHEYBUFYHLZ-UHFFFAOYSA-N
MW229.15 g/mol
LogP0.23
Rot. Bonds4

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

1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63346798) has the molecular formula C7H5F2N5O2 and a molecular weight of 229.15 g/mol. Its IUPAC name is 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63346798
Molecular FormulaC7H5F2N5O2
Molecular Weight229.15 g/mol
Exact Mass229.04
IUPAC Name1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(-c2ncn[nH]2)no1)C(F)F
InChIInChI=1S/C7H5F2N5O2/c8-5(9)3(15)1-4-12-7(14-16-4)6-10-2-11-13-6/h2,5H,1H2,(H,10,11,13)
InChIKeyNAXBHEYBUFYHLZ-UHFFFAOYSA-N
XLogP0.23
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 63346798) is 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one is O=C(Cc1nc(-c2ncn[nH]2)no1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is NAXBHEYBUFYHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2N5O2/c8-5(9)3(15)1-4-12-7(14-16-4)6-10-2-11-13-6/h2,5H,1H2,(H,10,11,13).
What are the key properties of 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 229.15 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 63346798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).