4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole

C11H14BrN3S — CID 62393343

IUPAC4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole
SMILESCCc1ccc(Cn2cc(CCBr)nn2)s1
InChIInChI=1S/C11H14BrN3S/c1-2-10-3-4-11(16-10)8-15-7-9(5-6-12)13-14-15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyNMKAQYKQVORSHD-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.89
Rot. Bonds5

About 4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole

4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole (PubChem CID 62393343) has the molecular formula C11H14BrN3S and a molecular weight of 300.23 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole
PubChem CID62393343
Molecular FormulaC11H14BrN3S
Molecular Weight300.23 g/mol
Exact Mass299.01
IUPAC Name4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole
SMILESCCc1ccc(Cn2cc(CCBr)nn2)s1
InChIInChI=1S/C11H14BrN3S/c1-2-10-3-4-11(16-10)8-15-7-9(5-6-12)13-14-15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyNMKAQYKQVORSHD-UHFFFAOYSA-N
XLogP2.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-4-[2-(5-ethylthiophen-2-yl)ethyl]triazole
CID 112718225
4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
CID 62394253
1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 114161205
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine
CID 79261155
methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate
CID 103107997
4-(2-bromoethyl)-1-(2-ethylbutyl)triazole
CID 82930539
4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
CID 62395142
4-(2-bromoethyl)-1-(2-methylpropyl)triazole
CID 62395497
3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole
CID 62394056
2-bromo-3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-fluoropyridine
CID 165487157
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715
3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 55071636

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole (CID 62393343) is 4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole is CCc1ccc(Cn2cc(CCBr)nn2)s1.
What is the InChIKey of 4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole?
The InChIKey is NMKAQYKQVORSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3S/c1-2-10-3-4-11(16-10)8-15-7-9(5-6-12)13-14-15/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole?
4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole has a molecular weight of 300.23 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[(5-ethylthiophen-2-yl)methyl]triazole is sourced from PubChem (CID 62393343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).