1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid

C14H10BrN3O2 — CID 115541690

IUPAC1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
SMILESCc1cc(-n2nnc3c(C(=O)O)cccc32)ccc1Br
InChIInChI=1S/C14H10BrN3O2/c1-8-7-9(5-6-11(8)15)18-12-4-2-3-10(14(19)20)13(12)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyVDDLESDZWDLEEF-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.19
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid

1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid (PubChem CID 115541690) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
PubChem CID115541690
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
SMILESCc1cc(-n2nnc3c(C(=O)O)cccc32)ccc1Br
InChIInChI=1S/C14H10BrN3O2/c1-8-7-9(5-6-11(8)15)18-12-4-2-3-10(14(19)20)13(12)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyVDDLESDZWDLEEF-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

1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541947
1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115542830
1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 115541691
1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid
CID 115541874
1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid
CID 115541988
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid
CID 82124593
1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 107645083
1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 83078777
1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
CID 115541689
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid (CID 115541690) is 1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid is Cc1cc(-n2nnc3c(C(=O)O)cccc32)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is VDDLESDZWDLEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-8-7-9(5-6-11(8)15)18-12-4-2-3-10(14(19)20)13(12)16-17-18/h2-7H,1H3,(H,19,20).
What are the key properties of 1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid?
1-(4-bromo-3-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 1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).