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

C9H11F3N6O2 — CID 103472467

IUPAC[1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(COCC(F)(F)F)no2)nn1
InChIInChI=1S/C9H11F3N6O2/c10-9(11,12)5-19-4-7-14-8(20-16-7)3-18-2-6(1-13)15-17-18/h2H,1,3-5,13H2
InChIKeyAFLMJAJEYXRWCJ-UHFFFAOYSA-N
MW292.22 g/mol
LogP0.25
Rot. Bonds6

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

[1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (PubChem CID 103472467) has the molecular formula C9H11F3N6O2 and a molecular weight of 292.22 g/mol. Its IUPAC name is [1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
PubChem CID103472467
Molecular FormulaC9H11F3N6O2
Molecular Weight292.22 g/mol
Exact Mass292.09
IUPAC Name[1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(COCC(F)(F)F)no2)nn1
InChIInChI=1S/C9H11F3N6O2/c10-9(11,12)5-19-4-7-14-8(20-16-7)3-18-2-6(1-13)15-17-18/h2H,1,3-5,13H2
InChIKeyAFLMJAJEYXRWCJ-UHFFFAOYSA-N
XLogP0.25
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (CID 103472467) is [1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is NCc1cn(Cc2nc(COCC(F)(F)F)no2)nn1.
What is the InChIKey of [1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The InChIKey is AFLMJAJEYXRWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6O2/c10-9(11,12)5-19-4-7-14-8(20-16-7)3-18-2-6(1-13)15-17-18/h2H,1,3-5,13H2.
What are the key properties of [1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
[1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine has a molecular weight of 292.22 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 103472467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).