1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid

C13H13BrClN3O2 — CID 43652622

IUPAC1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)nn1-c1ccc(Br)cc1Cl
InChIInChI=1S/C13H13BrClN3O2/c1-13(2,3)12-16-10(11(19)20)17-18(12)9-5-4-7(14)6-8(9)15/h4-6H,1-3H3,(H,19,20)
InChIKeyFMWPDWWXHVOTFI-UHFFFAOYSA-N
MW358.62 g/mol
LogP3.68
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid

1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652622) has the molecular formula C13H13BrClN3O2 and a molecular weight of 358.62 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652622
Molecular FormulaC13H13BrClN3O2
Molecular Weight358.62 g/mol
Exact Mass356.99
IUPAC Name1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)nn1-c1ccc(Br)cc1Cl
InChIInChI=1S/C13H13BrClN3O2/c1-13(2,3)12-16-10(11(19)20)17-18(12)9-5-4-7(14)6-8(9)15/h4-6H,1-3H3,(H,19,20)
InChIKeyFMWPDWWXHVOTFI-UHFFFAOYSA-N
XLogP3.68
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromo-2-chlorophenyl)-5-tert-butyl-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

Related Compounds

5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652458
5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107607560
1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 104725026
5-tert-butyl-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652305
5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652529
1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 43652676
5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107370175
1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one
CID 166166409
1-(5-bromo-2-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43806727
N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid
CID 87379793
5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652367
1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
CID 87379983

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid (CID 43652622) is 1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid is CC(C)(C)c1nc(C(=O)O)nn1-c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is FMWPDWWXHVOTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O2/c1-13(2,3)12-16-10(11(19)20)17-18(12)9-5-4-7(14)6-8(9)15/h4-6H,1-3H3,(H,19,20).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 358.62 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).