3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

C13H13IN4O2 — CID 174467367

IUPAC3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1OC(Cn2ccnn2)CN1c1ccc(I)cc1
InChIInChI=1S/C13H13IN4O2/c14-10-1-3-11(4-2-10)18-8-12(20-13(18)9-19)7-17-6-5-15-16-17/h1-6,9,12-13H,7-8H2
InChIKeyGJGSDQLUHIRYDD-UHFFFAOYSA-N
MW384.18 g/mol
LogP1.31
Rot. Bonds4

About 3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174467367) has the molecular formula C13H13IN4O2 and a molecular weight of 384.18 g/mol. Its IUPAC name is 3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID174467367
Molecular FormulaC13H13IN4O2
Molecular Weight384.18 g/mol
Exact Mass384.01
IUPAC Name3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1OC(Cn2ccnn2)CN1c1ccc(I)cc1
InChIInChI=1S/C13H13IN4O2/c14-10-1-3-11(4-2-10)18-8-12(20-13(18)9-19)7-17-6-5-15-16-17/h1-6,9,12-13H,7-8H2
InChIKeyGJGSDQLUHIRYDD-UHFFFAOYSA-N
XLogP1.31
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of 3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (CID 174467367) is 3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for 3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for 3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde is O=CC1OC(Cn2ccnn2)CN1c1ccc(I)cc1.
What is the InChIKey of 3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is GJGSDQLUHIRYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4O2/c14-10-1-3-11(4-2-10)18-8-12(20-13(18)9-19)7-17-6-5-15-16-17/h1-6,9,12-13H,7-8H2.
What are the key properties of 3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?
3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 384.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174467367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).