3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid

C11H11BrN4O2 — CID 82308879

IUPAC3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid
SMILESCc1ccc(-n2nnc(CCC(=O)O)n2)c(Br)c1
InChIInChI=1S/C11H11BrN4O2/c1-7-2-3-9(8(12)6-7)16-14-10(13-15-16)4-5-11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeySYNBPEDANQCASM-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.75
Rot. Bonds4

About 3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid

3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid (PubChem CID 82308879) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid
PubChem CID82308879
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid
SMILESCc1ccc(-n2nnc(CCC(=O)O)n2)c(Br)c1
InChIInChI=1S/C11H11BrN4O2/c1-7-2-3-9(8(12)6-7)16-14-10(13-15-16)4-5-11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeySYNBPEDANQCASM-UHFFFAOYSA-N
XLogP1.75
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic 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-[2-(2,4-dimethylphenyl)tetrazol-5-yl]propanoic acid
CID 82295196
3-[2-(2,6-dimethylphenyl)tetrazol-5-yl]propanoic acid
CID 82295200
3-[2-(3-fluorophenyl)tetrazol-5-yl]propanoic acid
CID 82291536
3-(2-methyltetrazol-5-yl)propanoic acid
CID 22069179
1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82094448
3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
CID 82369444
2-(2,4-dimethylphenyl)tetrazole-5-carboxylic acid
CID 82285364
3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid
CID 82369417
2-[2-(3-methylphenyl)tetrazol-5-yl]acetic acid
CID 82285362
4-(2-bromo-4-methylphenyl)-1,2,4-triazole
CID 84700533
1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43363510
3-[1-(2-hydroxy-5-methylphenyl)triazol-4-yl]propanoic acid
CID 82369441

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid (CID 82308879) is 3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid is Cc1ccc(-n2nnc(CCC(=O)O)n2)c(Br)c1.
What is the InChIKey of 3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid?
The InChIKey is SYNBPEDANQCASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-7-2-3-9(8(12)6-7)16-14-10(13-15-16)4-5-11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18).
What are the key properties of 3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid?
3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid has a molecular weight of 311.14 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4-methylphenyl)tetrazol-5-yl]propanoic acid is sourced from PubChem (CID 82308879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).