1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

C11H10BrN3O2 — CID 82766112

IUPAC1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(Br)c(-n2nc(C(=O)O)nc2C)c1
InChIInChI=1S/C11H10BrN3O2/c1-6-3-4-8(12)9(5-6)15-7(2)13-10(14-15)11(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyCWMPXJZQNBOFOO-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.34
Rot. Bonds2

About 1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 82766112) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID82766112
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(Br)c(-n2nc(C(=O)O)nc2C)c1
InChIInChI=1S/C11H10BrN3O2/c1-6-3-4-8(12)9(5-6)15-7(2)13-10(14-15)11(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyCWMPXJZQNBOFOO-UHFFFAOYSA-N
XLogP2.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (CID 82766112) is 1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is Cc1ccc(Br)c(-n2nc(C(=O)O)nc2C)c1.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is CWMPXJZQNBOFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-6-3-4-8(12)9(5-6)15-7(2)13-10(14-15)11(16)17/h3-5H,1-2H3,(H,16,17).
What are the key properties of 1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 82766112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).