2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole

C17H10BrN3O2S — CID 3072100

IUPAC2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
SMILESBrc1ccc(-c2csc3nc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C17H10BrN3O2S/c18-12-4-1-10(2-5-12)13-8-24-17-19-16(20-21(13)17)11-3-6-14-15(7-11)23-9-22-14/h1-8H,9H2
InChIKeySHYWISSPULMUBV-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.62
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole

2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole (PubChem CID 3072100) has the molecular formula C17H10BrN3O2S and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
PubChem CID3072100
Molecular FormulaC17H10BrN3O2S
Molecular Weight400.26 g/mol
Exact Mass398.97
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
SMILESBrc1ccc(-c2csc3nc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C17H10BrN3O2S/c18-12-4-1-10(2-5-12)13-8-24-17-19-16(20-21(13)17)11-3-6-14-15(7-11)23-9-22-14/h1-8H,9H2
InChIKeySHYWISSPULMUBV-UHFFFAOYSA-N
XLogP4.62
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole 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 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole (CID 3072100) is 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole is Brc1ccc(-c2csc3nc(-c4ccc5c(c4)OCO5)nn23)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The InChIKey is SHYWISSPULMUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O2S/c18-12-4-1-10(2-5-12)13-8-24-17-19-16(20-21(13)17)11-3-6-14-15(7-11)23-9-22-14/h1-8H,9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole?
2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole has a molecular weight of 400.26 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole is sourced from PubChem (CID 3072100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).