4,5-dibromo-2-tert-butyltriazole

C6H9Br2N3 — CID 138552608

IUPAC4,5-dibromo-2-tert-butyltriazole
SMILESCC(C)(C)n1nc(Br)c(Br)n1
InChIInChI=1S/C6H9Br2N3/c1-6(2,3)11-9-4(7)5(8)10-11/h1-3H3
InChIKeyLPIPSOGXEYMTGP-UHFFFAOYSA-N
MW282.97 g/mol
LogP2.56
Rot. Bonds

About 4,5-dibromo-2-tert-butyltriazole

4,5-dibromo-2-tert-butyltriazole (PubChem CID 138552608) has the molecular formula C6H9Br2N3 and a molecular weight of 282.97 g/mol. Its IUPAC name is 4,5-dibromo-2-tert-butyltriazole.

Molecular Properties

Compound Name4,5-dibromo-2-tert-butyltriazole
PubChem CID138552608
Molecular FormulaC6H9Br2N3
Molecular Weight282.97 g/mol
Exact Mass280.92
IUPAC Name4,5-dibromo-2-tert-butyltriazole
SMILESCC(C)(C)n1nc(Br)c(Br)n1
InChIInChI=1S/C6H9Br2N3/c1-6(2,3)11-9-4(7)5(8)10-11/h1-3H3
InChIKeyLPIPSOGXEYMTGP-UHFFFAOYSA-N
XLogP2.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.97
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,5-dibromo-2-tert-butyltriazole 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

2-tert-butyltriazolo[4,5-b]pyrazine
CID 162780057
3,4-dibromo-1-tert-butyl-5-chloropyrazole
CID 153449605
3,4-dibromo-1-tert-butyl-5-iodopyrazole
CID 153165915
3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole
CID 153449713
4,5-dibromo-2-(trideuteriomethyl)triazole
CID 138545022
CID 168792952
CID 168792952
2-tert-butyl-5-[2-(2-tert-butyltetrazol-5-yl)ethyl]tetrazole
CID 660408
2-tert-butyl-5-(trideuteriomethyl)tetrazole
CID 167408106
2-tert-butyl-5-ethenyltetrazole
CID 15185933
3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole
CID 147875987
5-bromo-1-tert-butyl-4-chloroimidazole
CID 129303240
5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole
CID 147365777

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-tert-butyltriazole?
The IUPAC name of 4,5-dibromo-2-tert-butyltriazole (CID 138552608) is 4,5-dibromo-2-tert-butyltriazole.
What is the SMILES notation for 4,5-dibromo-2-tert-butyltriazole?
The canonical SMILES for 4,5-dibromo-2-tert-butyltriazole is CC(C)(C)n1nc(Br)c(Br)n1.
What is the InChIKey of 4,5-dibromo-2-tert-butyltriazole?
The InChIKey is LPIPSOGXEYMTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br2N3/c1-6(2,3)11-9-4(7)5(8)10-11/h1-3H3.
What are the key properties of 4,5-dibromo-2-tert-butyltriazole?
4,5-dibromo-2-tert-butyltriazole has a molecular weight of 282.97 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-tert-butyltriazole is sourced from PubChem (CID 138552608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).