3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide

C13H9BrCl2N4OS — CID 108728672

IUPAC3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
SMILESO=C(CCBr)Nc1nc2scc(-c3ccc(Cl)cc3Cl)n2n1
InChIInChI=1S/C13H9BrCl2N4OS/c14-4-3-11(21)17-12-18-13-20(19-12)10(6-22-13)8-2-1-7(15)5-9(8)16/h1-2,5-6H,3-4H2,(H,17,19,21)
InChIKeyGLCPBYCRGIEEQG-UHFFFAOYSA-N
MW420.12 g/mol
LogP4.49
Rot. Bonds4

About 3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide

3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide (PubChem CID 108728672) has the molecular formula C13H9BrCl2N4OS and a molecular weight of 420.12 g/mol. Its IUPAC name is 3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
PubChem CID108728672
Molecular FormulaC13H9BrCl2N4OS
Molecular Weight420.12 g/mol
Exact Mass417.91
IUPAC Name3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
SMILESO=C(CCBr)Nc1nc2scc(-c3ccc(Cl)cc3Cl)n2n1
InChIInChI=1S/C13H9BrCl2N4OS/c14-4-3-11(21)17-12-18-13-20(19-12)10(6-22-13)8-2-1-7(15)5-9(8)16/h1-2,5-6H,3-4H2,(H,17,19,21)
InChIKeyGLCPBYCRGIEEQG-UHFFFAOYSA-N
XLogP4.49
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.12
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108728630
2-(2,4-dichlorophenoxy)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108752522
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-naphthalen-2-yloxybutanamide
CID 108752526
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108728583
(E)-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]but-2-enamide
CID 108752442
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]thiophene-2-carboxamide
CID 108728681
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 108728588
2-(4-bromophenyl)-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108742448
N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 108764912
[4-[[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamoyl]phenyl] acetate
CID 108728567
2-chloro-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-nitrobenzamide
CID 108728603
4-(5-chloro-2-methoxyphenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxobutanamide
CID 108728824

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide?
The IUPAC name of 3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide (CID 108728672) is 3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide.
What is the SMILES notation for 3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide?
The canonical SMILES for 3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide is O=C(CCBr)Nc1nc2scc(-c3ccc(Cl)cc3Cl)n2n1.
What is the InChIKey of 3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide?
The InChIKey is GLCPBYCRGIEEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N4OS/c14-4-3-11(21)17-12-18-13-20(19-12)10(6-22-13)8-2-1-7(15)5-9(8)16/h1-2,5-6H,3-4H2,(H,17,19,21).
What are the key properties of 3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide?
3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide has a molecular weight of 420.12 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide is sourced from PubChem (CID 108728672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).