3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane

C14H14F3N5 — CID 56795545

IUPAC3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane
SMILESFC(F)(F)c1cc(N2CC3C4CCC(C4)C32)n2ncnc2n1
InChIInChI=1S/C14H14F3N5/c15-14(16,17)10-4-11(22-13(20-10)18-6-19-22)21-5-9-7-1-2-8(3-7)12(9)21/h4,6-9,12H,1-3,5H2
InChIKeyVODHOOLKFADZPN-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.38
Rot. Bonds1

About 3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane

3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane (PubChem CID 56795545) has the molecular formula C14H14F3N5 and a molecular weight of 309.30 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane
PubChem CID56795545
Molecular FormulaC14H14F3N5
Molecular Weight309.30 g/mol
Exact Mass309.12
IUPAC Name3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane
SMILESFC(F)(F)c1cc(N2CC3C4CCC(C4)C32)n2ncnc2n1
InChIInChI=1S/C14H14F3N5/c15-14(16,17)10-4-11(22-13(20-10)18-6-19-22)21-5-9-7-1-2-8(3-7)12(9)21/h4,6-9,12H,1-3,5H2
InChIKeyVODHOOLKFADZPN-UHFFFAOYSA-N
XLogP2.38
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane?
The IUPAC name of 3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane (CID 56795545) is 3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane.
What is the SMILES notation for 3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane?
The canonical SMILES for 3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane is FC(F)(F)c1cc(N2CC3C4CCC(C4)C32)n2ncnc2n1.
What is the InChIKey of 3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane?
The InChIKey is VODHOOLKFADZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5/c15-14(16,17)10-4-11(22-13(20-10)18-6-19-22)21-5-9-7-1-2-8(3-7)12(9)21/h4,6-9,12H,1-3,5H2.
What are the key properties of 3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane?
3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane has a molecular weight of 309.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane is sourced from PubChem (CID 56795545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).