5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid

C14H15Br2N3O2 — CID 43652529

IUPAC5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(Br)c(-n2nc(C(=O)O)nc2C(C)(C)C)c(Br)c1
InChIInChI=1S/C14H15Br2N3O2/c1-7-5-8(15)10(9(16)6-7)19-13(14(2,3)4)17-11(18-19)12(20)21/h5-6H,1-4H3,(H,20,21)
InChIKeyCTQGRKKVPZEHLJ-UHFFFAOYSA-N
MW417.10 g/mol
LogP4.10
Rot. Bonds2

About 5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid

5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652529) has the molecular formula C14H15Br2N3O2 and a molecular weight of 417.10 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID43652529
Molecular FormulaC14H15Br2N3O2
Molecular Weight417.10 g/mol
Exact Mass414.95
IUPAC Name5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(Br)c(-n2nc(C(=O)O)nc2C(C)(C)C)c(Br)c1
InChIInChI=1S/C14H15Br2N3O2/c1-7-5-8(15)10(9(16)6-7)19-13(14(2,3)4)17-11(18-19)12(20)21/h5-6H,1-4H3,(H,20,21)
InChIKeyCTQGRKKVPZEHLJ-UHFFFAOYSA-N
XLogP4.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.10
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-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

1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 43652676
1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 104725026
5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652458
1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 43652622
5-tert-butyl-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652305
5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107370175
5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107607560
5-tert-butyl-1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652367
1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 82766112
5-tert-butyl-1-(4-fluoro-3-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
CID 114840593
1-(3,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652506
1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652230

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 43652529) is 5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid is Cc1cc(Br)c(-n2nc(C(=O)O)nc2C(C)(C)C)c(Br)c1.
What is the InChIKey of 5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is CTQGRKKVPZEHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2N3O2/c1-7-5-8(15)10(9(16)6-7)19-13(14(2,3)4)17-11(18-19)12(20)21/h5-6H,1-4H3,(H,20,21).
What are the key properties of 5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 417.10 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).