3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

C6H4F3N5O — CID 62946117

IUPAC3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)Cc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C6H4F3N5O/c7-6(8,9)1-3-12-5(14-15-3)4-10-2-11-13-4/h2H,1H2,(H,10,11,13)
InChIKeyJAVFVWZKLGUYBH-UHFFFAOYSA-N
MW219.13 g/mol
LogP0.96
Rot. Bonds2

About 3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 62946117) has the molecular formula C6H4F3N5O and a molecular weight of 219.13 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID62946117
Molecular FormulaC6H4F3N5O
Molecular Weight219.13 g/mol
Exact Mass219.04
IUPAC Name3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)Cc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C6H4F3N5O/c7-6(8,9)1-3-12-5(14-15-3)4-10-2-11-13-4/h2H,1H2,(H,10,11,13)
InChIKeyJAVFVWZKLGUYBH-UHFFFAOYSA-N
XLogP0.96
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 62946117) is 3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is FC(F)(F)Cc1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is JAVFVWZKLGUYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N5O/c7-6(8,9)1-3-12-5(14-15-3)4-10-2-11-13-4/h2H,1H2,(H,10,11,13).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 219.13 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 62946117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).