4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole

C9H5Br3ClN3 — CID 63489581

IUPAC4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole
SMILESClCc1cn(-c2c(Br)cc(Br)cc2Br)nn1
InChIInChI=1S/C9H5Br3ClN3/c10-5-1-7(11)9(8(12)2-5)16-4-6(3-13)14-15-16/h1-2,4H,3H2
InChIKeyBQTQLEWRJVXIBQ-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.29
Rot. Bonds2

About 4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole

4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole (PubChem CID 63489581) has the molecular formula C9H5Br3ClN3 and a molecular weight of 430.33 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole
PubChem CID63489581
Molecular FormulaC9H5Br3ClN3
Molecular Weight430.33 g/mol
Exact Mass426.77
IUPAC Name4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole
SMILESClCc1cn(-c2c(Br)cc(Br)cc2Br)nn1
InChIInChI=1S/C9H5Br3ClN3/c10-5-1-7(11)9(8(12)2-5)16-4-6(3-13)14-15-16/h1-2,4H,3H2
InChIKeyBQTQLEWRJVXIBQ-UHFFFAOYSA-N
XLogP4.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.29
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 4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole (CID 63489581) is 4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole is ClCc1cn(-c2c(Br)cc(Br)cc2Br)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole?
The InChIKey is BQTQLEWRJVXIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br3ClN3/c10-5-1-7(11)9(8(12)2-5)16-4-6(3-13)14-15-16/h1-2,4H,3H2.
What are the key properties of 4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole?
4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole has a molecular weight of 430.33 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,4,6-tribromophenyl)triazole is sourced from PubChem (CID 63489581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).