4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole

C13H9BrClN3 — CID 155566740

IUPAC4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole
SMILESClc1ccc(Cn2nnc3c(Br)cccc32)cc1
InChIInChI=1S/C13H9BrClN3/c14-11-2-1-3-12-13(11)16-17-18(12)8-9-4-6-10(15)7-5-9/h1-7H,8H2
InChIKeyJKRGXBVXGUALJR-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.90
Rot. Bonds2

About 4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole

4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole (PubChem CID 155566740) has the molecular formula C13H9BrClN3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole
PubChem CID155566740
Molecular FormulaC13H9BrClN3
Molecular Weight322.59 g/mol
Exact Mass320.97
IUPAC Name4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole
SMILESClc1ccc(Cn2nnc3c(Br)cccc32)cc1
InChIInChI=1S/C13H9BrClN3/c14-11-2-1-3-12-13(11)16-17-18(12)8-9-4-6-10(15)7-5-9/h1-7H,8H2
InChIKeyJKRGXBVXGUALJR-UHFFFAOYSA-N
XLogP3.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Bromo-1-(cyclohexylmethyl)-1H-benzo[d][1,2,3]triazole
CID 146036859
4-Bromo-1-isobutyl-1H-benzo[d][1,2,3]triazole
CID 146036860
4-Bromo-1-(cyclopentylmethyl)-1H-1,2,3-benzotriazole
CID 146036862
1-Benzyl-4-bromo-1H-benzo[d][1,2,3]triazole
CID 146036869
4-bromo-1-propyl-1H-1,2,3-benzotriazole
CID 155511507
4-Bromo-1-[(2-chloro-4-fluorophenyl)methyl]benzotriazole
CID 155519573
4-Bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole
CID 155519900
4-Bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole
CID 155524603
4-Bromo-1-[(4-fluorophenyl)methyl]benzotriazole
CID 155534303
4-bromo-1-(cyclobutylmethyl)-1H-1,2,3-benzotriazole
CID 155536501
4-Bromo-1-[(2-fluorophenyl)methyl]benzotriazole
CID 155552204
4-Bromo-1-[(3-fluorophenyl)methyl]benzotriazole
CID 155565817

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole?
The IUPAC name of 4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole (CID 155566740) is 4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole.
What is the SMILES notation for 4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole?
The canonical SMILES for 4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole is Clc1ccc(Cn2nnc3c(Br)cccc32)cc1.
What is the InChIKey of 4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole?
The InChIKey is JKRGXBVXGUALJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3/c14-11-2-1-3-12-13(11)16-17-18(12)8-9-4-6-10(15)7-5-9/h1-7H,8H2.
What are the key properties of 4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole?
4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole has a molecular weight of 322.59 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-chlorophenyl)methyl]benzotriazole is sourced from PubChem (CID 155566740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).