3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid

C14H10BrN3O2 — CID 82784064

IUPAC3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(Cc3ccccc3Br)c2c1
InChIInChI=1S/C14H10BrN3O2/c15-11-4-2-1-3-10(11)8-18-13-7-9(14(19)20)5-6-12(13)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyJLPGAXAILSWNNC-UHFFFAOYSA-N
MW332.16 g/mol
LogP2.94
Rot. Bonds3

About 3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid

3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid (PubChem CID 82784064) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
PubChem CID82784064
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(Cc3ccccc3Br)c2c1
InChIInChI=1S/C14H10BrN3O2/c15-11-4-2-1-3-10(11)8-18-13-7-9(14(19)20)5-6-12(13)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyJLPGAXAILSWNNC-UHFFFAOYSA-N
XLogP2.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 82784629
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82770777
3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
CID 114186337
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
CID 82784418
3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
CID 83143303
3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373275
3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid
CID 82146561

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid (CID 82784064) is 3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid is O=C(O)c1ccc2nnn(Cc3ccccc3Br)c2c1.
What is the InChIKey of 3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid?
The InChIKey is JLPGAXAILSWNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c15-11-4-2-1-3-10(11)8-18-13-7-9(14(19)20)5-6-12(13)16-17-18/h1-7H,8H2,(H,19,20).
What are the key properties of 3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid?
3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid has a molecular weight of 332.16 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).