N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C12H13F3N6 — CID 90411957

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESFC(F)(F)c1nnc2c(N[C@@H]3C[C@H]4CC[C@@H]3N4)nccn12
InChIInChI=1S/C12H13F3N6/c13-12(14,15)11-20-19-10-9(16-3-4-21(10)11)18-8-5-6-1-2-7(8)17-6/h3-4,6-8,17H,1-2,5H2,(H,16,18)/t6-,7+,8-/m1/s1
InChIKeyOXFZVAZSBOHSOA-GJMOJQLCSA-N
MW298.27 g/mol
LogP1.45
Rot. Bonds2

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 90411957) has the molecular formula C12H13F3N6 and a molecular weight of 298.27 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID90411957
Molecular FormulaC12H13F3N6
Molecular Weight298.27 g/mol
Exact Mass298.12
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESFC(F)(F)c1nnc2c(N[C@@H]3C[C@H]4CC[C@@H]3N4)nccn12
InChIInChI=1S/C12H13F3N6/c13-12(14,15)11-20-19-10-9(16-3-4-21(10)11)18-8-5-6-1-2-7(8)17-6/h3-4,6-8,17H,1-2,5H2,(H,16,18)/t6-,7+,8-/m1/s1
InChIKeyOXFZVAZSBOHSOA-GJMOJQLCSA-N
XLogP1.45
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 90411957) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is FC(F)(F)c1nnc2c(N[C@@H]3C[C@H]4CC[C@@H]3N4)nccn12.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is OXFZVAZSBOHSOA-GJMOJQLCSA-N. The full InChI is InChI=1S/C12H13F3N6/c13-12(14,15)11-20-19-10-9(16-3-4-21(10)11)18-8-5-6-1-2-7(8)17-6/h3-4,6-8,17H,1-2,5H2,(H,16,18)/t6-,7+,8-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 298.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 90411957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).