3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid

C14H10BrN3O2 — CID 107584129

IUPAC3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
SMILESCc1cc(Br)cc(-n2nnc3cccc(C(=O)O)c32)c1
InChIInChI=1S/C14H10BrN3O2/c1-8-5-9(15)7-10(6-8)18-13-11(14(19)20)3-2-4-12(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyPQMCDSJGHOBICF-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.19
Rot. Bonds2

About 3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid

3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid (PubChem CID 107584129) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
PubChem CID107584129
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
SMILESCc1cc(Br)cc(-n2nnc3cccc(C(=O)O)c32)c1
InChIInChI=1S/C14H10BrN3O2/c1-8-5-9(15)7-10(6-8)18-13-11(14(19)20)3-2-4-12(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyPQMCDSJGHOBICF-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)benzotriazole-4-carboxylic acid
CID 112576593
3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107576710
3-(3-bromo-5-methylphenyl)benzimidazole-4-carboxylic acid
CID 107576705
1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 107584130
3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931800
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
CID 107584184
1-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107576711
3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931950
3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid
CID 107791129
3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid
CID 107607012
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
1-(3-bromo-5-methylphenyl)triazole-4-carboxylic acid
CID 107584177

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid (CID 107584129) is 3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid is Cc1cc(Br)cc(-n2nnc3cccc(C(=O)O)c32)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is PQMCDSJGHOBICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-8-5-9(15)7-10(6-8)18-13-11(14(19)20)3-2-4-12(13)16-17-18/h2-7H,1H3,(H,19,20).
What are the key properties of 3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid?
3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid has a molecular weight of 332.16 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 107584129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).