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

C9H11F3N6O — CID 115458361

IUPAC[1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(CCC(F)(F)F)no2)nn1
InChIInChI=1S/C9H11F3N6O/c10-9(11,12)2-1-7-14-8(19-16-7)5-18-4-6(3-13)15-17-18/h4H,1-3,5,13H2
InChIKeyRIMFFSQERDNADH-UHFFFAOYSA-N
MW276.22 g/mol
LogP0.66
Rot. Bonds5

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

[1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (PubChem CID 115458361) has the molecular formula C9H11F3N6O and a molecular weight of 276.22 g/mol. Its IUPAC name is [1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
PubChem CID115458361
Molecular FormulaC9H11F3N6O
Molecular Weight276.22 g/mol
Exact Mass276.09
IUPAC Name[1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(CCC(F)(F)F)no2)nn1
InChIInChI=1S/C9H11F3N6O/c10-9(11,12)2-1-7-14-8(19-16-7)5-18-4-6(3-13)15-17-18/h4H,1-3,5,13H2
InChIKeyRIMFFSQERDNADH-UHFFFAOYSA-N
XLogP0.66
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (CID 115458361) is [1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is NCc1cn(Cc2nc(CCC(F)(F)F)no2)nn1.
What is the InChIKey of [1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The InChIKey is RIMFFSQERDNADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6O/c10-9(11,12)2-1-7-14-8(19-16-7)5-18-4-6(3-13)15-17-18/h4H,1-3,5,13H2.
What are the key properties of [1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
[1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine has a molecular weight of 276.22 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 115458361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).