5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid

C13H13Br2N3O2 — CID 61474653

IUPAC5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1-c1ccc(Br)cc1Br
InChIInChI=1S/C13H13Br2N3O2/c1-13(2,3)11-10(12(19)20)16-17-18(11)9-5-4-7(14)6-8(9)15/h4-6H,1-3H3,(H,19,20)
InChIKeyRCEGPBBYZQAIQR-UHFFFAOYSA-N
MW403.07 g/mol
LogP3.79
Rot. Bonds2

About 5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid

5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid (PubChem CID 61474653) has the molecular formula C13H13Br2N3O2 and a molecular weight of 403.07 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid
PubChem CID61474653
Molecular FormulaC13H13Br2N3O2
Molecular Weight403.07 g/mol
Exact Mass400.94
IUPAC Name5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1-c1ccc(Br)cc1Br
InChIInChI=1S/C13H13Br2N3O2/c1-13(2,3)11-10(12(19)20)16-17-18(11)9-5-4-7(14)6-8(9)15/h4-6H,1-3H3,(H,19,20)
InChIKeyRCEGPBBYZQAIQR-UHFFFAOYSA-N
XLogP3.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.07
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid (CID 61474653) is 5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1-c1ccc(Br)cc1Br.
What is the InChIKey of 5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid?
The InChIKey is RCEGPBBYZQAIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3O2/c1-13(2,3)11-10(12(19)20)16-17-18(11)9-5-4-7(14)6-8(9)15/h4-6H,1-3H3,(H,19,20).
What are the key properties of 5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid has a molecular weight of 403.07 g/mol, XLogP of 3.79, 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-(2,4-dibromophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 61474653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).