3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one

C13H12FIN4O2 — CID 21071319

IUPAC3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCc1cn(CC2CN(c3ccc(I)c(F)c3)C(=O)O2)nn1
InChIInChI=1S/C13H12FIN4O2/c1-8-5-18(17-16-8)6-10-7-19(13(20)21-10)9-2-3-12(15)11(14)4-9/h2-5,10H,6-7H2,1H3
InChIKeyQRBRDRYEXDARLI-UHFFFAOYSA-N
MW402.17 g/mol
LogP2.36
Rot. Bonds3

About 3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one

3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 21071319) has the molecular formula C13H12FIN4O2 and a molecular weight of 402.17 g/mol. Its IUPAC name is 3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
PubChem CID21071319
Molecular FormulaC13H12FIN4O2
Molecular Weight402.17 g/mol
Exact Mass402.00
IUPAC Name3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESCc1cn(CC2CN(c3ccc(I)c(F)c3)C(=O)O2)nn1
InChIInChI=1S/C13H12FIN4O2/c1-8-5-18(17-16-8)6-10-7-19(13(20)21-10)9-2-3-12(15)11(14)4-9/h2-5,10H,6-7H2,1H3
InChIKeyQRBRDRYEXDARLI-UHFFFAOYSA-N
XLogP2.36
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (CID 21071319) is 3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is Cc1cn(CC2CN(c3ccc(I)c(F)c3)C(=O)O2)nn1.
What is the InChIKey of 3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is QRBRDRYEXDARLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FIN4O2/c1-8-5-18(17-16-8)6-10-7-19(13(20)21-10)9-2-3-12(15)11(14)4-9/h2-5,10H,6-7H2,1H3.
What are the key properties of 3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 402.17 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-iodophenyl)-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 21071319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).