7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C18H15ClF3N5 — CID 166799903

IUPAC7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cc(F)c(-c2c(Cl)nc3ncnn3c2N2C3CCCC2CC3)c(F)c1
InChIInChI=1S/C18H15ClF3N5/c19-16-15(14-12(21)6-9(20)7-13(14)22)17(27-18(25-16)23-8-24-27)26-10-2-1-3-11(26)5-4-10/h6-8,10-11H,1-5H2
InChIKeyAWUXGRUBUBJCCU-UHFFFAOYSA-N
MW393.80 g/mol
LogP4.38
Rot. Bonds2

About 7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 166799903) has the molecular formula C18H15ClF3N5 and a molecular weight of 393.80 g/mol. Its IUPAC name is 7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID166799903
Molecular FormulaC18H15ClF3N5
Molecular Weight393.80 g/mol
Exact Mass393.10
IUPAC Name7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cc(F)c(-c2c(Cl)nc3ncnn3c2N2C3CCCC2CC3)c(F)c1
InChIInChI=1S/C18H15ClF3N5/c19-16-15(14-12(21)6-9(20)7-13(14)22)17(27-18(25-16)23-8-24-27)26-10-2-1-3-11(26)5-4-10/h6-8,10-11H,1-5H2
InChIKeyAWUXGRUBUBJCCU-UHFFFAOYSA-N
XLogP4.38
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 166799903) is 7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1cc(F)c(-c2c(Cl)nc3ncnn3c2N2C3CCCC2CC3)c(F)c1.
What is the InChIKey of 7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is AWUXGRUBUBJCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5/c19-16-15(14-12(21)6-9(20)7-13(14)22)17(27-18(25-16)23-8-24-27)26-10-2-1-3-11(26)5-4-10/h6-8,10-11H,1-5H2.
What are the key properties of 7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 393.80 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 166799903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).