7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C13H14F3N5 — CID 125419600

IUPAC7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCC[C@H]3C[C@H]32)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C13H14F3N5/c1-7-5-10(20-4-2-3-8-6-9(8)20)21-12(17-7)18-11(19-21)13(14,15)16/h5,8-9H,2-4,6H2,1H3/t8-,9+/m0/s1
InChIKeyIMLAFFWAWRNSQJ-DTWKUNHWSA-N
MW297.28 g/mol
LogP2.44
Rot. Bonds1

About 7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 125419600) has the molecular formula C13H14F3N5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID125419600
Molecular FormulaC13H14F3N5
Molecular Weight297.28 g/mol
Exact Mass297.12
IUPAC Name7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCC[C@H]3C[C@H]32)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C13H14F3N5/c1-7-5-10(20-4-2-3-8-6-9(8)20)21-12(17-7)18-11(19-21)13(14,15)16/h5,8-9H,2-4,6H2,1H3/t8-,9+/m0/s1
InChIKeyIMLAFFWAWRNSQJ-DTWKUNHWSA-N
XLogP2.44
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 125419600) is 7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCC[C@H]3C[C@H]32)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IMLAFFWAWRNSQJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H14F3N5/c1-7-5-10(20-4-2-3-8-6-9(8)20)21-12(17-7)18-11(19-21)13(14,15)16/h5,8-9H,2-4,6H2,1H3/t8-,9+/m0/s1.
What are the key properties of 7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 297.28 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 125419600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).