3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole

C10H9I2N3O — CID 45117906

IUPAC3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole
SMILESCOc1cc(-n2c(I)nnc2I)ccc1C
InChIInChI=1S/C10H9I2N3O/c1-6-3-4-7(5-8(6)16-2)15-9(11)13-14-10(15)12/h3-5H,1-2H3
InChIKeyMTWGDSXQMLWSDO-UHFFFAOYSA-N
MW441.01 g/mol
LogP2.79
Rot. Bonds2

About 3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole

3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole (PubChem CID 45117906) has the molecular formula C10H9I2N3O and a molecular weight of 441.01 g/mol. Its IUPAC name is 3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole
PubChem CID45117906
Molecular FormulaC10H9I2N3O
Molecular Weight441.01 g/mol
Exact Mass440.88
IUPAC Name3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole
SMILESCOc1cc(-n2c(I)nnc2I)ccc1C
InChIInChI=1S/C10H9I2N3O/c1-6-3-4-7(5-8(6)16-2)15-9(11)13-14-10(15)12/h3-5H,1-2H3
InChIKeyMTWGDSXQMLWSDO-UHFFFAOYSA-N
XLogP2.79
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.01
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole (CID 45117906) is 3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole is COc1cc(-n2c(I)nnc2I)ccc1C.
What is the InChIKey of 3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole?
The InChIKey is MTWGDSXQMLWSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9I2N3O/c1-6-3-4-7(5-8(6)16-2)15-9(11)13-14-10(15)12/h3-5H,1-2H3.
What are the key properties of 3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole?
3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole has a molecular weight of 441.01 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-4-(3-methoxy-4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 45117906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).