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

C16H22FN5O — CID 44556260

IUPAC3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
SMILESCN1CC[C@H]1COc1cncc(-n2cc(CCCCF)nn2)c1
InChIInChI=1S/C16H22FN5O/c1-21-7-5-14(21)12-23-16-8-15(9-18-10-16)22-11-13(19-20-22)4-2-3-6-17/h8-11,14H,2-7,12H2,1H3/t14-/m0/s1
InChIKeySZRWYXLYHZNDGL-AWEZNQCLSA-N
MW319.38 g/mol
LogP2.04
Rot. Bonds8

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

3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine (PubChem CID 44556260) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
PubChem CID44556260
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
SMILESCN1CC[C@H]1COc1cncc(-n2cc(CCCCF)nn2)c1
InChIInChI=1S/C16H22FN5O/c1-21-7-5-14(21)12-23-16-8-15(9-18-10-16)22-11-13(19-20-22)4-2-3-6-17/h8-11,14H,2-7,12H2,1H3/t14-/m0/s1
InChIKeySZRWYXLYHZNDGL-AWEZNQCLSA-N
XLogP2.04
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.04
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-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
The IUPAC name of 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine (CID 44556260) is 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
The canonical SMILES for 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine is CN1CC[C@H]1COc1cncc(-n2cc(CCCCF)nn2)c1.
What is the InChIKey of 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
The InChIKey is SZRWYXLYHZNDGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-21-7-5-14(21)12-23-16-8-15(9-18-10-16)22-11-13(19-20-22)4-2-3-6-17/h8-11,14H,2-7,12H2,1H3/t14-/m0/s1.
What are the key properties of 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine has a molecular weight of 319.38 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 44556260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).