7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C14H18F3N5O — CID 95138372

IUPAC7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCO[C@H]1CCCN(c2cc(C)nc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C14H18F3N5O/c1-3-23-10-5-4-6-21(8-10)11-7-9(2)18-13-19-12(14(15,16)17)20-22(11)13/h7,10H,3-6,8H2,1-2H3/t10-/m0/s1
InChIKeyONJMBUMFVJUPKP-JTQLQIEISA-N
MW329.33 g/mol
LogP2.46
Rot. Bonds3

About 7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 95138372) has the molecular formula C14H18F3N5O and a molecular weight of 329.33 g/mol. Its IUPAC name is 7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID95138372
Molecular FormulaC14H18F3N5O
Molecular Weight329.33 g/mol
Exact Mass329.15
IUPAC Name7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCO[C@H]1CCCN(c2cc(C)nc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C14H18F3N5O/c1-3-23-10-5-4-6-21(8-10)11-7-9(2)18-13-19-12(14(15,16)17)20-22(11)13/h7,10H,3-6,8H2,1-2H3/t10-/m0/s1
InChIKeyONJMBUMFVJUPKP-JTQLQIEISA-N
XLogP2.46
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 95138372) is 7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCO[C@H]1CCCN(c2cc(C)nc3nc(C(F)(F)F)nn23)C1.
What is the InChIKey of 7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ONJMBUMFVJUPKP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18F3N5O/c1-3-23-10-5-4-6-21(8-10)11-7-9(2)18-13-19-12(14(15,16)17)20-22(11)13/h7,10H,3-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of 7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 329.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-ethoxypiperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 95138372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).