4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole

C10H12BrN3S — CID 81449258

IUPAC4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole
SMILESCC(Br)c1cn(CCc2cccs2)nn1
InChIInChI=1S/C10H12BrN3S/c1-8(11)10-7-14(13-12-10)5-4-9-3-2-6-15-9/h2-3,6-8H,4-5H2,1H3
InChIKeyOCFQMYCJRBKKNZ-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.04
Rot. Bonds4

About 4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole

4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole (PubChem CID 81449258) has the molecular formula C10H12BrN3S and a molecular weight of 286.20 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole
PubChem CID81449258
Molecular FormulaC10H12BrN3S
Molecular Weight286.20 g/mol
Exact Mass284.99
IUPAC Name4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole
SMILESCC(Br)c1cn(CCc2cccs2)nn1
InChIInChI=1S/C10H12BrN3S/c1-8(11)10-7-14(13-12-10)5-4-9-3-2-6-15-9/h2-3,6-8H,4-5H2,1H3
InChIKeyOCFQMYCJRBKKNZ-UHFFFAOYSA-N
XLogP3.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[1-(2-thiophen-2-ylethyl)triazol-4-yl]methyl]propan-2-amine
CID 66194003
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 80742497
1-[1-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]ethanamine
CID 105359685
4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole
CID 81448341
4-(1-bromoethyl)-1-[2-(4-chlorophenyl)sulfonylethyl]triazole
CID 81449959
1-(2-thiophen-2-ylethyl)tetrazol-5-amine
CID 79506694
2-bromo-N-methyl-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 80668223
1-(2-thiophen-2-ylethyl)pyrazol-3-amine
CID 63773628
1-[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114420028
4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole
CID 113453856
5-bromo-1-(2-thiophen-2-ylethyl)pyridin-2-one
CID 66308274
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 81449374

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole (CID 81449258) is 4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole is CC(Br)c1cn(CCc2cccs2)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole?
The InChIKey is OCFQMYCJRBKKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3S/c1-8(11)10-7-14(13-12-10)5-4-9-3-2-6-15-9/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole?
4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole has a molecular weight of 286.20 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(2-thiophen-2-ylethyl)triazole is sourced from PubChem (CID 81449258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).