5-bromo-1-(2-chloroethyl)benzotriazole

C8H7BrClN3 — CID 3805384

IUPAC5-bromo-1-(2-chloroethyl)benzotriazole
SMILESClCCn1nnc2cc(Br)ccc21
InChIInChI=1S/C8H7BrClN3/c9-6-1-2-8-7(5-6)11-12-13(8)4-3-10/h1-2,5H,3-4H2
InChIKeyJHSVWIJWXYBOAX-UHFFFAOYSA-N
MW260.52 g/mol
LogP2.43
Rot. Bonds2

About 5-bromo-1-(2-chloroethyl)benzotriazole

5-bromo-1-(2-chloroethyl)benzotriazole (PubChem CID 3805384) has the molecular formula C8H7BrClN3 and a molecular weight of 260.52 g/mol. Its IUPAC name is 5-bromo-1-(2-chloroethyl)benzotriazole.

Molecular Properties

Compound Name5-bromo-1-(2-chloroethyl)benzotriazole
PubChem CID3805384
Molecular FormulaC8H7BrClN3
Molecular Weight260.52 g/mol
Exact Mass258.95
IUPAC Name5-bromo-1-(2-chloroethyl)benzotriazole
SMILESClCCn1nnc2cc(Br)ccc21
InChIInChI=1S/C8H7BrClN3/c9-6-1-2-8-7(5-6)11-12-13(8)4-3-10/h1-2,5H,3-4H2
InChIKeyJHSVWIJWXYBOAX-UHFFFAOYSA-N
XLogP2.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 52.43
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-bromo-1-(2-chloroethyl)benzotriazole?
The IUPAC name of 5-bromo-1-(2-chloroethyl)benzotriazole (CID 3805384) is 5-bromo-1-(2-chloroethyl)benzotriazole.
What is the SMILES notation for 5-bromo-1-(2-chloroethyl)benzotriazole?
The canonical SMILES for 5-bromo-1-(2-chloroethyl)benzotriazole is ClCCn1nnc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-(2-chloroethyl)benzotriazole?
The InChIKey is JHSVWIJWXYBOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN3/c9-6-1-2-8-7(5-6)11-12-13(8)4-3-10/h1-2,5H,3-4H2.
What are the key properties of 5-bromo-1-(2-chloroethyl)benzotriazole?
5-bromo-1-(2-chloroethyl)benzotriazole has a molecular weight of 260.52 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-chloroethyl)benzotriazole is sourced from PubChem (CID 3805384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).