4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole

C12H11BrN4S2 — CID 62395485

IUPAC4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
SMILESBrCCc1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C12H11BrN4S2/c13-3-1-10-5-17(16-15-10)6-11-8-19-12(14-11)9-2-4-18-7-9/h2,4-5,7-8H,1,3,6H2
InChIKeySBQPOVWKQNGCFC-UHFFFAOYSA-N
MW355.29 g/mol
LogP3.45
Rot. Bonds5

About 4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole

4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole (PubChem CID 62395485) has the molecular formula C12H11BrN4S2 and a molecular weight of 355.29 g/mol. Its IUPAC name is 4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
PubChem CID62395485
Molecular FormulaC12H11BrN4S2
Molecular Weight355.29 g/mol
Exact Mass353.96
IUPAC Name4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
SMILESBrCCc1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C12H11BrN4S2/c13-3-1-10-5-17(16-15-10)6-11-8-19-12(14-11)9-2-4-18-7-9/h2,4-5,7-8H,1,3,6H2
InChIKeySBQPOVWKQNGCFC-UHFFFAOYSA-N
XLogP3.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-pyrazol-1-yl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 53533450
N-methyl-1-(1-methylpyrazol-4-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine
CID 34153929
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine
CID 47049269
2-[1-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanol
CID 55067282
4-[[4-(2-Chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 55071439
4-[[4-(Bromomethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 55071920
[1-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methanamine
CID 62053977
4-(2-Bromoethyl)-1-(thiophen-3-ylmethyl)triazole
CID 62394425
[1-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methanol
CID 62400918
4-[[4-(Chloromethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 62401570
2-[1-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazol-4-yl]propan-2-amine
CID 64005653
N-[[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66192982

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The IUPAC name of 4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole (CID 62395485) is 4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The canonical SMILES for 4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole is BrCCc1cn(Cc2csc(-c3ccsc3)n2)nn1.
What is the InChIKey of 4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The InChIKey is SBQPOVWKQNGCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4S2/c13-3-1-10-5-17(16-15-10)6-11-8-19-12(14-11)9-2-4-18-7-9/h2,4-5,7-8H,1,3,6H2.
What are the key properties of 4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole has a molecular weight of 355.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole is sourced from PubChem (CID 62395485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).