2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane

C16H20F3N5O — CID 128728176

IUPAC2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
SMILESCc1nc(N2CCC(C(F)(F)F)C3(CCOCC3)C2)cc2nncn12
InChIInChI=1S/C16H20F3N5O/c1-11-21-13(8-14-22-20-10-24(11)14)23-5-2-12(16(17,18)19)15(9-23)3-6-25-7-4-15/h8,10,12H,2-7,9H2,1H3
InChIKeyYSJXCBQCZCZYFC-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.62
Rot. Bonds1

About 2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane

2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane (PubChem CID 128728176) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
PubChem CID128728176
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
SMILESCc1nc(N2CCC(C(F)(F)F)C3(CCOCC3)C2)cc2nncn12
InChIInChI=1S/C16H20F3N5O/c1-11-21-13(8-14-22-20-10-24(11)14)23-5-2-12(16(17,18)19)15(9-23)3-6-25-7-4-15/h8,10,12H,2-7,9H2,1H3
InChIKeyYSJXCBQCZCZYFC-UHFFFAOYSA-N
XLogP2.62
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The IUPAC name of 2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane (CID 128728176) is 2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane.
What is the SMILES notation for 2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The canonical SMILES for 2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane is Cc1nc(N2CCC(C(F)(F)F)C3(CCOCC3)C2)cc2nncn12.
What is the InChIKey of 2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The InChIKey is YSJXCBQCZCZYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-11-21-13(8-14-22-20-10-24(11)14)23-5-2-12(16(17,18)19)15(9-23)3-6-25-7-4-15/h8,10,12H,2-7,9H2,1H3.
What are the key properties of 2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane has a molecular weight of 355.36 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane is sourced from PubChem (CID 128728176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).