2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid

C10H8BrN3O2 — CID 82489411

IUPAC2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid
SMILESCc1cc(Br)ccc1-n1ncc(C(=O)O)n1
InChIInChI=1S/C10H8BrN3O2/c1-6-4-7(11)2-3-9(6)14-12-5-8(13-14)10(15)16/h2-5H,1H3,(H,15,16)
InChIKeyJLLDUBOQXHXNDT-UHFFFAOYSA-N
MW282.10 g/mol
LogP2.04
Rot. Bonds2

About 2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid

2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid (PubChem CID 82489411) has the molecular formula C10H8BrN3O2 and a molecular weight of 282.10 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid
PubChem CID82489411
Molecular FormulaC10H8BrN3O2
Molecular Weight282.10 g/mol
Exact Mass280.98
IUPAC Name2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid
SMILESCc1cc(Br)ccc1-n1ncc(C(=O)O)n1
InChIInChI=1S/C10H8BrN3O2/c1-6-4-7(11)2-3-9(6)14-12-5-8(13-14)10(15)16/h2-5H,1H3,(H,15,16)
InChIKeyJLLDUBOQXHXNDT-UHFFFAOYSA-N
XLogP2.04
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-methylphenyl)triazol-4-amine
CID 104509118
[2-(4-bromo-2-methylphenyl)triazol-4-yl]methanamine
CID 104508877
1-(2,4-dibromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421500
1-(4-bromo-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 81287980
1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid
CID 17390087
1-(4-bromo-2-methylphenyl)imidazole
CID 70332968
2-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 78925514
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
4-acetyl-1-(4-bromo-2-methylphenyl)pyrrole-2-carboxylic acid
CID 114603958
4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid
CID 117011802
1-(4-bromo-2-methylphenyl)-3-cyclopentylpyrazole-4-carboxylic acid
CID 104508761
1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
CID 104508757

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid (CID 82489411) is 2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid is Cc1cc(Br)ccc1-n1ncc(C(=O)O)n1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is JLLDUBOQXHXNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2/c1-6-4-7(11)2-3-9(6)14-12-5-8(13-14)10(15)16/h2-5H,1H3,(H,15,16).
What are the key properties of 2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid?
2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 282.10 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82489411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).