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

C12H12F3N5O2 — CID 102549107

IUPAC1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C12H12F3N5O2/c13-12(14,15)8-4-9(20-11(18-8)16-6-17-20)19-3-1-2-7(5-19)10(21)22/h4,6-7H,1-3,5H2,(H,21,22)
InChIKeyGKVYPJABAMBYOV-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.44
Rot. Bonds2

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

1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (PubChem CID 102549107) has the molecular formula C12H12F3N5O2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
PubChem CID102549107
Molecular FormulaC12H12F3N5O2
Molecular Weight315.25 g/mol
Exact Mass315.09
IUPAC Name1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C12H12F3N5O2/c13-12(14,15)8-4-9(20-11(18-8)16-6-17-20)19-3-1-2-7(5-19)10(21)22/h4,6-7H,1-3,5H2,(H,21,22)
InChIKeyGKVYPJABAMBYOV-UHFFFAOYSA-N
XLogP1.44
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (CID 102549107) is 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1.
What is the InChIKey of 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The InChIKey is GKVYPJABAMBYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O2/c13-12(14,15)8-4-9(20-11(18-8)16-6-17-20)19-3-1-2-7(5-19)10(21)22/h4,6-7H,1-3,5H2,(H,21,22).
What are the key properties of 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid has a molecular weight of 315.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 102549107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).