1,2,4-triiodo-5-methylimidazole

C4H3I3N2 — CID 126574809

IUPAC1,2,4-triiodo-5-methylimidazole
SMILESCc1c(I)nc(I)n1I
InChIInChI=1S/C4H3I3N2/c1-2-3(5)8-4(6)9(2)7/h1H3
InChIKeyPYKRGWPLUAQJAK-UHFFFAOYSA-N
MW459.79 g/mol
LogP2.60
Rot. Bonds

About 1,2,4-triiodo-5-methylimidazole

1,2,4-triiodo-5-methylimidazole (PubChem CID 126574809) has the molecular formula C4H3I3N2 and a molecular weight of 459.79 g/mol. Its IUPAC name is 1,2,4-triiodo-5-methylimidazole.

Molecular Properties

Compound Name1,2,4-triiodo-5-methylimidazole
PubChem CID126574809
Molecular FormulaC4H3I3N2
Molecular Weight459.79 g/mol
Exact Mass459.74
IUPAC Name1,2,4-triiodo-5-methylimidazole
SMILESCc1c(I)nc(I)n1I
InChIInChI=1S/C4H3I3N2/c1-2-3(5)8-4(6)9(2)7/h1H3
InChIKeyPYKRGWPLUAQJAK-UHFFFAOYSA-N
XLogP2.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.79
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-triiodo-5-methylimidazole?
The IUPAC name of 1,2,4-triiodo-5-methylimidazole (CID 126574809) is 1,2,4-triiodo-5-methylimidazole.
What is the SMILES notation for 1,2,4-triiodo-5-methylimidazole?
The canonical SMILES for 1,2,4-triiodo-5-methylimidazole is Cc1c(I)nc(I)n1I.
What is the InChIKey of 1,2,4-triiodo-5-methylimidazole?
The InChIKey is PYKRGWPLUAQJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3I3N2/c1-2-3(5)8-4(6)9(2)7/h1H3.
What are the key properties of 1,2,4-triiodo-5-methylimidazole?
1,2,4-triiodo-5-methylimidazole has a molecular weight of 459.79 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triiodo-5-methylimidazole is sourced from PubChem (CID 126574809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).