1-(3-bromophenyl)-4,5-diiodotriazole

C8H4BrI2N3 — CID 169101767

IUPAC1-(3-bromophenyl)-4,5-diiodotriazole
SMILESBrc1cccc(-n2nnc(I)c2I)c1
InChIInChI=1S/C8H4BrI2N3/c9-5-2-1-3-6(4-5)14-8(11)7(10)12-13-14/h1-4H
InChIKeyLPVIWAJRAPDYBF-UHFFFAOYSA-N
MW475.85 g/mol
LogP3.24
Rot. Bonds1

About 1-(3-bromophenyl)-4,5-diiodotriazole

1-(3-bromophenyl)-4,5-diiodotriazole (PubChem CID 169101767) has the molecular formula C8H4BrI2N3 and a molecular weight of 475.85 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4,5-diiodotriazole.

Molecular Properties

Compound Name1-(3-bromophenyl)-4,5-diiodotriazole
PubChem CID169101767
Molecular FormulaC8H4BrI2N3
Molecular Weight475.85 g/mol
Exact Mass474.77
IUPAC Name1-(3-bromophenyl)-4,5-diiodotriazole
SMILESBrc1cccc(-n2nnc(I)c2I)c1
InChIInChI=1S/C8H4BrI2N3/c9-5-2-1-3-6(4-5)14-8(11)7(10)12-13-14/h1-4H
InChIKeyLPVIWAJRAPDYBF-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.85
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-bromophenyl)-4,5-diiodotriazole?
The IUPAC name of 1-(3-bromophenyl)-4,5-diiodotriazole (CID 169101767) is 1-(3-bromophenyl)-4,5-diiodotriazole.
What is the SMILES notation for 1-(3-bromophenyl)-4,5-diiodotriazole?
The canonical SMILES for 1-(3-bromophenyl)-4,5-diiodotriazole is Brc1cccc(-n2nnc(I)c2I)c1.
What is the InChIKey of 1-(3-bromophenyl)-4,5-diiodotriazole?
The InChIKey is LPVIWAJRAPDYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrI2N3/c9-5-2-1-3-6(4-5)14-8(11)7(10)12-13-14/h1-4H.
What are the key properties of 1-(3-bromophenyl)-4,5-diiodotriazole?
1-(3-bromophenyl)-4,5-diiodotriazole has a molecular weight of 475.85 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4,5-diiodotriazole is sourced from PubChem (CID 169101767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).