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

C16H20F3N5O — CID 44556263

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
SMILESFC(F)(F)CCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIInChI=1S/C16H20F3N5O/c17-16(18,19)5-2-1-3-12-10-24(23-22-12)14-7-15(9-20-8-14)25-11-13-4-6-21-13/h7-10,13,21H,1-6,11H2/t13-/m0/s1
InChIKeyQCIWCSYAMRERDF-ZDUSSCGKSA-N
MW355.36 g/mol
LogP2.68
Rot. Bonds8

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

3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine (PubChem CID 44556263) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
PubChem CID44556263
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
SMILESFC(F)(F)CCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIInChI=1S/C16H20F3N5O/c17-16(18,19)5-2-1-3-12-10-24(23-22-12)14-7-15(9-20-8-14)25-11-13-4-6-21-13/h7-10,13,21H,1-6,11H2/t13-/m0/s1
InChIKeyQCIWCSYAMRERDF-ZDUSSCGKSA-N
XLogP2.68
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.68
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-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine (CID 44556263) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine is FC(F)(F)CCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
The InChIKey is QCIWCSYAMRERDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20F3N5O/c17-16(18,19)5-2-1-3-12-10-24(23-22-12)14-7-15(9-20-8-14)25-11-13-4-6-21-13/h7-10,13,21H,1-6,11H2/t13-/m0/s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine has a molecular weight of 355.36 g/mol, XLogP of 2.68, 8 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-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine is sourced from PubChem (CID 44556263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).