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

C8H9F3N6O — CID 113313958

IUPAC[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(CC(F)(F)F)no2)nn1
InChIInChI=1S/C8H9F3N6O/c9-8(10,11)1-6-13-7(18-15-6)4-17-3-5(2-12)14-16-17/h3H,1-2,4,12H2
InChIKeyBPUADPPBCCQZSO-UHFFFAOYSA-N
MW262.19 g/mol
LogP0.27
Rot. Bonds4

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

[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (PubChem CID 113313958) has the molecular formula C8H9F3N6O and a molecular weight of 262.19 g/mol. Its IUPAC name is [1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
PubChem CID113313958
Molecular FormulaC8H9F3N6O
Molecular Weight262.19 g/mol
Exact Mass262.08
IUPAC Name[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(CC(F)(F)F)no2)nn1
InChIInChI=1S/C8H9F3N6O/c9-8(10,11)1-6-13-7(18-15-6)4-17-3-5(2-12)14-16-17/h3H,1-2,4,12H2
InChIKeyBPUADPPBCCQZSO-UHFFFAOYSA-N
XLogP0.27
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (CID 113313958) is [1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is NCc1cn(Cc2nc(CC(F)(F)F)no2)nn1.
What is the InChIKey of [1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The InChIKey is BPUADPPBCCQZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6O/c9-8(10,11)1-6-13-7(18-15-6)4-17-3-5(2-12)14-16-17/h3H,1-2,4,12H2.
What are the key properties of [1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
[1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine has a molecular weight of 262.19 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 113313958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).