1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde

C15H17FN4O2 — CID 162444444

IUPAC1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde
SMILESCC1CC(c2ncc(-n3cc(C=O)nn3)cc2F)CC(C)O1
InChIInChI=1S/C15H17FN4O2/c1-9-3-11(4-10(2)22-9)15-14(16)5-13(6-17-15)20-7-12(8-21)18-19-20/h5-11H,3-4H2,1-2H3
InChIKeyCMSRAPVQDMOEEM-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.28
Rot. Bonds3

About 1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde

1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde (PubChem CID 162444444) has the molecular formula C15H17FN4O2 and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde
PubChem CID162444444
Molecular FormulaC15H17FN4O2
Molecular Weight304.32 g/mol
Exact Mass304.13
IUPAC Name1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde
SMILESCC1CC(c2ncc(-n3cc(C=O)nn3)cc2F)CC(C)O1
InChIInChI=1S/C15H17FN4O2/c1-9-3-11(4-10(2)22-9)15-14(16)5-13(6-17-15)20-7-12(8-21)18-19-20/h5-11H,3-4H2,1-2H3
InChIKeyCMSRAPVQDMOEEM-UHFFFAOYSA-N
XLogP2.28
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde (CID 162444444) is 1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde is CC1CC(c2ncc(-n3cc(C=O)nn3)cc2F)CC(C)O1.
What is the InChIKey of 1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde?
The InChIKey is CMSRAPVQDMOEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2/c1-9-3-11(4-10(2)22-9)15-14(16)5-13(6-17-15)20-7-12(8-21)18-19-20/h5-11H,3-4H2,1-2H3.
What are the key properties of 1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde?
1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde has a molecular weight of 304.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dimethyloxan-4-yl)-5-fluoro-3-pyridinyl]triazole-4-carbaldehyde is sourced from PubChem (CID 162444444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).