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

C7H7F3N6O — CID 82007867

IUPAC[1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(C(F)(F)F)no2)nn1
InChIInChI=1S/C7H7F3N6O/c8-7(9,10)6-12-5(17-14-6)3-16-2-4(1-11)13-15-16/h2H,1,3,11H2
InChIKeyVIASCUBSQORZLO-UHFFFAOYSA-N
MW248.17 g/mol
LogP0.19
Rot. Bonds3

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

[1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (PubChem CID 82007867) has the molecular formula C7H7F3N6O and a molecular weight of 248.17 g/mol. Its IUPAC name is [1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
PubChem CID82007867
Molecular FormulaC7H7F3N6O
Molecular Weight248.17 g/mol
Exact Mass248.06
IUPAC Name[1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(C(F)(F)F)no2)nn1
InChIInChI=1S/C7H7F3N6O/c8-7(9,10)6-12-5(17-14-6)3-16-2-4(1-11)13-15-16/h2H,1,3,11H2
InChIKeyVIASCUBSQORZLO-UHFFFAOYSA-N
XLogP0.19
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 ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-{[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazol-4-amine hydrochloride
CID 54595552
1-{[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazol-4-amine
CID 54595553
1-[[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 79952858
2,2,2-trifluoro-N-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 80495325
1-[[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 82007540
2-[4-[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 82008294
2,2,2-trifluoro-N-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 82895635
[1-[[3-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 103145911
[1-[[3-[2-(2,2-Difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 103146182
[1-[[3-(2,2,2-Trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 103472467
[1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 113313958
[1-[[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458361

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (CID 82007867) is [1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is NCc1cn(Cc2nc(C(F)(F)F)no2)nn1.
What is the InChIKey of [1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The InChIKey is VIASCUBSQORZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N6O/c8-7(9,10)6-12-5(17-14-6)3-16-2-4(1-11)13-15-16/h2H,1,3,11H2.
What are the key properties of [1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
[1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine has a molecular weight of 248.17 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 82007867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).