1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid

C11H10BrClN4O2 — CID 103259296

IUPAC1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C11H10BrClN4O2/c12-8-5-7(13)1-2-9(8)14-3-4-17-6-10(11(18)19)15-16-17/h1-2,5-6,14H,3-4H2,(H,18,19)
InChIKeyZNSZADSTIVTFLW-UHFFFAOYSA-N
MW345.58 g/mol
LogP2.50
Rot. Bonds5

About 1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid

1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid (PubChem CID 103259296) has the molecular formula C11H10BrClN4O2 and a molecular weight of 345.58 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid
PubChem CID103259296
Molecular FormulaC11H10BrClN4O2
Molecular Weight345.58 g/mol
Exact Mass343.97
IUPAC Name1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C11H10BrClN4O2/c12-8-5-7(13)1-2-9(8)14-3-4-17-6-10(11(18)19)15-16-17/h1-2,5-6,14H,3-4H2,(H,18,19)
InChIKeyZNSZADSTIVTFLW-UHFFFAOYSA-N
XLogP2.50
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.58
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-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

1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid
CID 103236396
1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107575633
1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107532879
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 79516629
1-[2-(4-iodo-2-nitroanilino)ethyl]triazole-4-carboxylic acid
CID 66065445
1-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 107463799
1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103243191
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
CID 103233895
1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62060401
1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
CID 103236120
1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082352

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid (CID 103259296) is 1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNc2ccc(Cl)cc2Br)nn1.
What is the InChIKey of 1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid?
The InChIKey is ZNSZADSTIVTFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN4O2/c12-8-5-7(13)1-2-9(8)14-3-4-17-6-10(11(18)19)15-16-17/h1-2,5-6,14H,3-4H2,(H,18,19).
What are the key properties of 1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid?
1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid has a molecular weight of 345.58 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103259296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).