N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H15F3N6 — CID 167783420

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESFC(F)(F)c1cc(NC2CN3CCC2CC3)n2ncnc2n1
InChIInChI=1S/C13H15F3N6/c14-13(15,16)10-5-11(22-12(20-10)17-7-18-22)19-9-6-21-3-1-8(9)2-4-21/h5,7-9,19H,1-4,6H2
InChIKeyCGTIWQBHRBRGSD-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.65
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 167783420) has the molecular formula C13H15F3N6 and a molecular weight of 312.30 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID167783420
Molecular FormulaC13H15F3N6
Molecular Weight312.30 g/mol
Exact Mass312.13
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESFC(F)(F)c1cc(NC2CN3CCC2CC3)n2ncnc2n1
InChIInChI=1S/C13H15F3N6/c14-13(15,16)10-5-11(22-12(20-10)17-7-18-22)19-9-6-21-3-1-8(9)2-4-21/h5,7-9,19H,1-4,6H2
InChIKeyCGTIWQBHRBRGSD-UHFFFAOYSA-N
XLogP1.65
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 1429528
N-(3-tricyclo[3.2.1.02,4]octanyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133365561
N-(cyclohexylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3227275
N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133330058
3-methyl-1-[4-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]butan-1-one
CID 133305583
3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane
CID 56795545
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 56790910
2-[ethyl-[3-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]cyclobutyl]amino]acetic acid
CID 122061941
(5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
CID 100900160
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133277580
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133293285
N-(2-cyclobutyl-1-phenylethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133439544

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 167783420) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is FC(F)(F)c1cc(NC2CN3CCC2CC3)n2ncnc2n1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CGTIWQBHRBRGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6/c14-13(15,16)10-5-11(22-12(20-10)17-7-18-22)19-9-6-21-3-1-8(9)2-4-21/h5,7-9,19H,1-4,6H2.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 312.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 167783420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).