3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

C13H13FN4O2 — CID 174591468

IUPAC3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1OC(Cn2ccnn2)CN1c1cccc(F)c1
InChIInChI=1S/C13H13FN4O2/c14-10-2-1-3-11(6-10)18-8-12(20-13(18)9-19)7-17-5-4-15-16-17/h1-6,9,12-13H,7-8H2
InChIKeyGALBNTWNBZXCGE-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.85
Rot. Bonds4

About 3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174591468) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID174591468
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1OC(Cn2ccnn2)CN1c1cccc(F)c1
InChIInChI=1S/C13H13FN4O2/c14-10-2-1-3-11(6-10)18-8-12(20-13(18)9-19)7-17-5-4-15-16-17/h1-6,9,12-13H,7-8H2
InChIKeyGALBNTWNBZXCGE-UHFFFAOYSA-N
XLogP0.85
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.85
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 3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of 3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (CID 174591468) is 3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for 3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for 3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde is O=CC1OC(Cn2ccnn2)CN1c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is GALBNTWNBZXCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-10-2-1-3-11(6-10)18-8-12(20-13(18)9-19)7-17-5-4-15-16-17/h1-6,9,12-13H,7-8H2.
What are the key properties of 3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 276.27 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174591468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).