N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine

C11H15BrN4OS — CID 66205213

IUPACN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C11H15BrN4OS/c1-17-3-2-13-5-10-7-16(15-14-10)6-9-4-11(12)18-8-9/h4,7-8,13H,2-3,5-6H2,1H3
InChIKeyMZIOKXQMDCWBQQ-UHFFFAOYSA-N
MW331.24 g/mol
LogP1.89
Rot. Bonds7

About N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66205213) has the molecular formula C11H15BrN4OS and a molecular weight of 331.24 g/mol. Its IUPAC name is N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66205213
Molecular FormulaC11H15BrN4OS
Molecular Weight331.24 g/mol
Exact Mass330.01
IUPAC NameN-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C11H15BrN4OS/c1-17-3-2-13-5-10-7-16(15-14-10)6-9-4-11(12)18-8-9/h4,7-8,13H,2-3,5-6H2,1H3
InChIKeyMZIOKXQMDCWBQQ-UHFFFAOYSA-N
XLogP1.89
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine 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

N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine
CID 43729134
[1-[(5-Bromothiophen-3-yl)methyl]triazol-4-yl]methanamine
CID 62055144
4-(2-Bromoethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole
CID 62395839
[1-[(5-Bromothiophen-3-yl)methyl]triazol-4-yl]methanol
CID 62400551
4-(Bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole
CID 62401982
2-[4-(ethylaminomethyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)ethanamine
CID 62421399
N-[[1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62421400
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine
CID 62462078
N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine
CID 62462259
N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62462260
N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62462261
N-[[1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62462433

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine (CID 66205213) is N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(Cc2csc(Br)c2)nn1.
What is the InChIKey of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is MZIOKXQMDCWBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4OS/c1-17-3-2-13-5-10-7-16(15-14-10)6-9-4-11(12)18-8-9/h4,7-8,13H,2-3,5-6H2,1H3.
What are the key properties of N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 331.24 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66205213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).