3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine

C17H22F3N5O — CID 70668943

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine
SMILESFC(F)(F)CCCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIInChI=1S/C17H22F3N5O/c18-17(19,20)6-3-1-2-4-13-11-25(24-23-13)15-8-16(10-21-9-15)26-12-14-5-7-22-14/h8-11,14,22H,1-7,12H2/t14-/m0/s1
InChIKeyIWCKDFADLYDWHR-AWEZNQCLSA-N
MW369.39 g/mol
LogP3.07
Rot. Bonds9

About 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine

3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine (PubChem CID 70668943) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine
PubChem CID70668943
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine
SMILESFC(F)(F)CCCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIInChI=1S/C17H22F3N5O/c18-17(19,20)6-3-1-2-4-13-11-25(24-23-13)15-8-16(10-21-9-15)26-12-14-5-7-22-14/h8-11,14,22H,1-7,12H2/t14-/m0/s1
InChIKeyIWCKDFADLYDWHR-AWEZNQCLSA-N
XLogP3.07
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
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)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine (CID 70668943) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine is FC(F)(F)CCCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine?
The InChIKey is IWCKDFADLYDWHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22F3N5O/c18-17(19,20)6-3-1-2-4-13-11-25(24-23-13)15-8-16(10-21-9-15)26-12-14-5-7-22-14/h8-11,14,22H,1-7,12H2/t14-/m0/s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine has a molecular weight of 369.39 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6,6,6-trifluorohexyl)triazol-1-yl]pyridine is sourced from PubChem (CID 70668943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).