5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid

C13H14F3N5O2 — CID 122106764

IUPAC5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C13H14F3N5O2/c1-7-2-8(11(22)23)5-20(4-7)10-3-9(13(14,15)16)19-12-17-6-18-21(10)12/h3,6-8H,2,4-5H2,1H3,(H,22,23)
InChIKeyOSJRPWDLXUKMJD-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.69
Rot. Bonds2

About 5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid

5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (PubChem CID 122106764) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
PubChem CID122106764
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C13H14F3N5O2/c1-7-2-8(11(22)23)5-20(4-7)10-3-9(13(14,15)16)19-12-17-6-18-21(10)12/h3,6-8H,2,4-5H2,1H3,(H,22,23)
InChIKeyOSJRPWDLXUKMJD-UHFFFAOYSA-N
XLogP1.69
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (CID 122106764) is 5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(c2cc(C(F)(F)F)nc3ncnn23)C1.
What is the InChIKey of 5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The InChIKey is OSJRPWDLXUKMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-7-2-8(11(22)23)5-20(4-7)10-3-9(13(14,15)16)19-12-17-6-18-21(10)12/h3,6-8H,2,4-5H2,1H3,(H,22,23).
What are the key properties of 5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid has a molecular weight of 329.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122106764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).