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

C7H4F3N5O2 — CID 63346676

IUPAC1,1,1-trifluoro-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)F
InChIInChI=1S/C7H4F3N5O2/c8-7(9,10)3(16)1-4-13-6(15-17-4)5-11-2-12-14-5/h2H,1H2,(H,11,12,14)
InChIKeyKPWPKALCTZWEAX-UHFFFAOYSA-N
MW247.14 g/mol
LogP0.53
Rot. Bonds3

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

1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63346676) has the molecular formula C7H4F3N5O2 and a molecular weight of 247.14 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]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63346676
Molecular FormulaC7H4F3N5O2
Molecular Weight247.14 g/mol
Exact Mass247.03
IUPAC Name1,1,1-trifluoro-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)F
InChIInChI=1S/C7H4F3N5O2/c8-7(9,10)3(16)1-4-13-6(15-17-4)5-11-2-12-14-5/h2H,1H2,(H,11,12,14)
InChIKeyKPWPKALCTZWEAX-UHFFFAOYSA-N
XLogP0.53
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 50.53
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]propan-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]propan-2-one (CID 63346676) is 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-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]propan-2-one is O=C(Cc1nc(-c2ncn[nH]2)no1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is KPWPKALCTZWEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N5O2/c8-7(9,10)3(16)1-4-13-6(15-17-4)5-11-2-12-14-5/h2H,1H2,(H,11,12,14).
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]propan-2-one?
1,1,1-trifluoro-3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 247.14 g/mol, XLogP of 0.53, 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]propan-2-one is sourced from PubChem (CID 63346676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).