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

C14H16BrN3O2 — CID 43652676

IUPAC1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)nc2C(C)(C)C)ccc1Br
InChIInChI=1S/C14H16BrN3O2/c1-8-7-9(5-6-10(8)15)18-13(14(2,3)4)16-11(17-18)12(19)20/h5-7H,1-4H3,(H,19,20)
InChIKeyPUVJVTCJFVVJKX-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.33
Rot. Bonds2

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

1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652676) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652676
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)nc2C(C)(C)C)ccc1Br
InChIInChI=1S/C14H16BrN3O2/c1-8-7-9(5-6-10(8)15)18-13(14(2,3)4)16-11(17-18)12(19)20/h5-7H,1-4H3,(H,19,20)
InChIKeyPUVJVTCJFVVJKX-UHFFFAOYSA-N
XLogP3.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromo-3-methylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid (CID 43652676) is 1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid is Cc1cc(-n2nc(C(=O)O)nc2C(C)(C)C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PUVJVTCJFVVJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-8-7-9(5-6-10(8)15)18-13(14(2,3)4)16-11(17-18)12(19)20/h5-7H,1-4H3,(H,19,20).
What are the key properties of 1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 338.21 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).