2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine

C7H7F3N6O — CID 82008294

IUPAC2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
SMILESNCCn1cc(-c2nc(C(F)(F)F)no2)nn1
InChIInChI=1S/C7H7F3N6O/c8-7(9,10)6-12-5(17-14-6)4-3-16(2-1-11)15-13-4/h3H,1-2,11H2
InChIKeyNKSWIZMSECYULC-UHFFFAOYSA-N
MW248.17 g/mol
LogP0.31
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine

2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine (PubChem CID 82008294) has the molecular formula C7H7F3N6O and a molecular weight of 248.17 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
PubChem CID82008294
Molecular FormulaC7H7F3N6O
Molecular Weight248.17 g/mol
Exact Mass248.06
IUPAC Name2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
SMILESNCCn1cc(-c2nc(C(F)(F)F)no2)nn1
InChIInChI=1S/C7H7F3N6O/c8-7(9,10)6-12-5(17-14-6)4-3-16(2-1-11)15-13-4/h3H,1-2,11H2
InChIKeyNKSWIZMSECYULC-UHFFFAOYSA-N
XLogP0.31
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine (CID 82008294) is 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine is NCCn1cc(-c2nc(C(F)(F)F)no2)nn1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
The InChIKey is NKSWIZMSECYULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N6O/c8-7(9,10)6-12-5(17-14-6)4-3-16(2-1-11)15-13-4/h3H,1-2,11H2.
What are the key properties of 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine?
2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine has a molecular weight of 248.17 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine is sourced from PubChem (CID 82008294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).