1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole

C9H6BrClIN3 — CID 130499578

IUPAC1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole
SMILESClCc1cn(-c2cc(I)ccc2Br)nn1
InChIInChI=1S/C9H6BrClIN3/c10-8-2-1-6(12)3-9(8)15-5-7(4-11)13-14-15/h1-3,5H,4H2
InChIKeyAOYIAWQYHGMDIU-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.37
Rot. Bonds2

About 1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole

1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole (PubChem CID 130499578) has the molecular formula C9H6BrClIN3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole.

Molecular Properties

Compound Name1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole
PubChem CID130499578
Molecular FormulaC9H6BrClIN3
Molecular Weight398.43 g/mol
Exact Mass396.85
IUPAC Name1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole
SMILESClCc1cn(-c2cc(I)ccc2Br)nn1
InChIInChI=1S/C9H6BrClIN3/c10-8-2-1-6(12)3-9(8)15-5-7(4-11)13-14-15/h1-3,5H,4H2
InChIKeyAOYIAWQYHGMDIU-UHFFFAOYSA-N
XLogP3.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole?
The IUPAC name of 1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole (CID 130499578) is 1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole.
What is the SMILES notation for 1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole?
The canonical SMILES for 1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole is ClCc1cn(-c2cc(I)ccc2Br)nn1.
What is the InChIKey of 1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole?
The InChIKey is AOYIAWQYHGMDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClIN3/c10-8-2-1-6(12)3-9(8)15-5-7(4-11)13-14-15/h1-3,5H,4H2.
What are the key properties of 1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole?
1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole has a molecular weight of 398.43 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole is sourced from PubChem (CID 130499578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).