1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid

C15H12BrN3O2 — CID 115541988

IUPAC1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid
SMILESCCc1cc(Br)ccc1-n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C15H12BrN3O2/c1-2-9-8-10(16)6-7-12(9)19-13-5-3-4-11(15(20)21)14(13)17-18-19/h3-8H,2H2,1H3,(H,20,21)
InChIKeyGXZRZWGBMDZFJD-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.44
Rot. Bonds3

About 1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid

1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid (PubChem CID 115541988) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid
PubChem CID115541988
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid
SMILESCCc1cc(Br)ccc1-n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C15H12BrN3O2/c1-2-9-8-10(16)6-7-12(9)19-13-5-3-4-11(15(20)21)14(13)17-18-19/h3-8H,2H2,1H3,(H,20,21)
InChIKeyGXZRZWGBMDZFJD-UHFFFAOYSA-N
XLogP3.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
CID 115541690
1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 107645083
1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
CID 115541689
1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541947
1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541813
1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid
CID 115541874
1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 115541691
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 83078777
1-propan-2-ylbenzotriazole-4-carboxylic acid
CID 83832712
1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid
CID 113331993

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid (CID 115541988) is 1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid is CCc1cc(Br)ccc1-n1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is GXZRZWGBMDZFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-2-9-8-10(16)6-7-12(9)19-13-5-3-4-11(15(20)21)14(13)17-18-19/h3-8H,2H2,1H3,(H,20,21).
What are the key properties of 1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid?
1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid has a molecular weight of 346.18 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).