N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

C11H16F3N5 — CID 131927251

IUPACN-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1n[nH]c(CNC2CN3CCC2CC3)n1
InChIInChI=1S/C11H16F3N5/c12-11(13,14)10-16-9(17-18-10)5-15-8-6-19-3-1-7(8)2-4-19/h7-8,15H,1-6H2,(H,16,17,18)
InChIKeySQUXERSOXOIZNV-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.01
Rot. Bonds3

About N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 131927251) has the molecular formula C11H16F3N5 and a molecular weight of 275.28 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID131927251
Molecular FormulaC11H16F3N5
Molecular Weight275.28 g/mol
Exact Mass275.14
IUPAC NameN-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1n[nH]c(CNC2CN3CCC2CC3)n1
InChIInChI=1S/C11H16F3N5/c12-11(13,14)10-16-9(17-18-10)5-15-8-6-19-3-1-7(8)2-4-19/h7-8,15H,1-6H2,(H,16,17,18)
InChIKeySQUXERSOXOIZNV-UHFFFAOYSA-N
XLogP1.01
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 115350227
(3R)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 125439836
(3S)-1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 126430594
N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 86800226
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 104573769
N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43123617
N-[[4-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364574
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28948976
5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 61337129
N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 82866707
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43552190

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 131927251) is N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is FC(F)(F)c1n[nH]c(CNC2CN3CCC2CC3)n1.
What is the InChIKey of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is SQUXERSOXOIZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5/c12-11(13,14)10-16-9(17-18-10)5-15-8-6-19-3-1-7(8)2-4-19/h7-8,15H,1-6H2,(H,16,17,18).
What are the key properties of N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 275.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 131927251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).