tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate

C24H21BrN4O3 — CID 71074157

IUPACtert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Br)c4ncnn4c3)c2)cc1
InChIInChI=1S/C24H21BrN4O3/c1-24(2,3)32-23(31)15-7-9-19(10-8-15)28-22(30)17-6-4-5-16(11-17)18-12-20(25)21-26-14-27-29(21)13-18/h4-14H,1-3H3,(H,28,30)
InChIKeyPFQKBUILIYSEJX-UHFFFAOYSA-N
MW493.36 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate

tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate (PubChem CID 71074157) has the molecular formula C24H21BrN4O3 and a molecular weight of 493.36 g/mol. Its IUPAC name is tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate
PubChem CID71074157
Molecular FormulaC24H21BrN4O3
Molecular Weight493.36 g/mol
Exact Mass492.08
IUPAC Nametert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Br)c4ncnn4c3)c2)cc1
InChIInChI=1S/C24H21BrN4O3/c1-24(2,3)32-23(31)15-7-9-19(10-8-15)28-22(30)17-6-4-5-16(11-17)18-12-20(25)21-26-14-27-29(21)13-18/h4-14H,1-3H3,(H,28,30)
InChIKeyPFQKBUILIYSEJX-UHFFFAOYSA-N
XLogP5.37
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate 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 tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate (CID 71074157) is tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)c2cccc(-c3cc(Br)c4ncnn4c3)c2)cc1.
What is the InChIKey of tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate?
The InChIKey is PFQKBUILIYSEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O3/c1-24(2,3)32-23(31)15-7-9-19(10-8-15)28-22(30)17-6-4-5-16(11-17)18-12-20(25)21-26-14-27-29(21)13-18/h4-14H,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate?
tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate has a molecular weight of 493.36 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 71074157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).