3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine

C17H22F3N5O — CID 44556264

IUPAC3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
SMILESCN1CC[C@H]1COc1cncc(-n2cc(CCCCC(F)(F)F)nn2)c1
InChIInChI=1S/C17H22F3N5O/c1-24-7-5-14(24)12-26-16-8-15(9-21-10-16)25-11-13(22-23-25)4-2-3-6-17(18,19)20/h8-11,14H,2-7,12H2,1H3/t14-/m0/s1
InChIKeyCJBYKKNKQISKNY-AWEZNQCLSA-N
MW369.39 g/mol
LogP3.02
Rot. Bonds8

About 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine

3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine (PubChem CID 44556264) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
PubChem CID44556264
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
SMILESCN1CC[C@H]1COc1cncc(-n2cc(CCCCC(F)(F)F)nn2)c1
InChIInChI=1S/C17H22F3N5O/c1-24-7-5-14(24)12-26-16-8-15(9-21-10-16)25-11-13(22-23-25)4-2-3-6-17(18,19)20/h8-11,14H,2-7,12H2,1H3/t14-/m0/s1
InChIKeyCJBYKKNKQISKNY-AWEZNQCLSA-N
XLogP3.02
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
The IUPAC name of 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine (CID 44556264) is 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine.
What is the SMILES notation for 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
The canonical SMILES for 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine is CN1CC[C@H]1COc1cncc(-n2cc(CCCCC(F)(F)F)nn2)c1.
What is the InChIKey of 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
The InChIKey is CJBYKKNKQISKNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-24-7-5-14(24)12-26-16-8-15(9-21-10-16)25-11-13(22-23-25)4-2-3-6-17(18,19)20/h8-11,14H,2-7,12H2,1H3/t14-/m0/s1.
What are the key properties of 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine has a molecular weight of 369.39 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine is sourced from PubChem (CID 44556264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).