5-(bromomethyl)-1-methylbenzotriazole

C8H8BrN3 — CID 2795418

IUPAC5-(bromomethyl)-1-methylbenzotriazole
SMILESCn1nnc2cc(CBr)ccc21
InChIInChI=1S/C8H8BrN3/c1-12-8-3-2-6(5-9)4-7(8)10-11-12/h2-4H,5H2,1H3
InChIKeyOSUZHHPMRAIJDY-UHFFFAOYSA-N
MW226.08 g/mol
LogP1.86
Rot. Bonds1

About 5-(bromomethyl)-1-methylbenzotriazole

5-(bromomethyl)-1-methylbenzotriazole (PubChem CID 2795418) has the molecular formula C8H8BrN3 and a molecular weight of 226.08 g/mol. Its IUPAC name is 5-(bromomethyl)-1-methylbenzotriazole.

Molecular Properties

Compound Name5-(bromomethyl)-1-methylbenzotriazole
PubChem CID2795418
Molecular FormulaC8H8BrN3
Molecular Weight226.08 g/mol
Exact Mass224.99
IUPAC Name5-(bromomethyl)-1-methylbenzotriazole
SMILESCn1nnc2cc(CBr)ccc21
InChIInChI=1S/C8H8BrN3/c1-12-8-3-2-6(5-9)4-7(8)10-11-12/h2-4H,5H2,1H3
InChIKeyOSUZHHPMRAIJDY-UHFFFAOYSA-N
XLogP1.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-methylbenzotriazole?
The IUPAC name of 5-(bromomethyl)-1-methylbenzotriazole (CID 2795418) is 5-(bromomethyl)-1-methylbenzotriazole.
What is the SMILES notation for 5-(bromomethyl)-1-methylbenzotriazole?
The canonical SMILES for 5-(bromomethyl)-1-methylbenzotriazole is Cn1nnc2cc(CBr)ccc21.
What is the InChIKey of 5-(bromomethyl)-1-methylbenzotriazole?
The InChIKey is OSUZHHPMRAIJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3/c1-12-8-3-2-6(5-9)4-7(8)10-11-12/h2-4H,5H2,1H3.
What are the key properties of 5-(bromomethyl)-1-methylbenzotriazole?
5-(bromomethyl)-1-methylbenzotriazole has a molecular weight of 226.08 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-methylbenzotriazole is sourced from PubChem (CID 2795418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).