3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine

C12H15BrN4 — CID 117167152

IUPAC3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1cnnn1-c1ccccc1Br
InChIInChI=1S/C12H15BrN4/c1-14-8-4-5-10-9-15-16-17(10)12-7-3-2-6-11(12)13/h2-3,6-7,9,14H,4-5,8H2,1H3
InChIKeyBYHOHARMUKUBTA-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.18
Rot. Bonds5

About 3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine

3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine (PubChem CID 117167152) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine
PubChem CID117167152
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1cnnn1-c1ccccc1Br
InChIInChI=1S/C12H15BrN4/c1-14-8-4-5-10-9-15-16-17(10)12-7-3-2-6-11(12)13/h2-3,6-7,9,14H,4-5,8H2,1H3
InChIKeyBYHOHARMUKUBTA-UHFFFAOYSA-N
XLogP2.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine 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-(2-bromophenyl)-5-(chloromethyl)triazole
CID 107450875
2-[3-(2-fluorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167132
3-[3-(4-fluorophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167403
3-[3-(3-chlorophenyl)triazol-4-yl]-N-methylpropan-1-amine
CID 117167278
1-(2-bromophenyl)-5-phenyltriazole
CID 102046608
2-[3-(2-methylphenyl)triazol-4-yl]ethanol
CID 117167047
N-(2-methoxyethyl)-3-(3-phenyltriazol-4-yl)propan-1-amine
CID 114690353
N-methyl-2-[3-(3-methylphenyl)triazol-4-yl]ethanamine
CID 117167256
3-[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
CID 117167147
2-[3-(3-chlorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167260
3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
CID 79225272
N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107628574

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine (CID 117167152) is 3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine is CNCCCc1cnnn1-c1ccccc1Br.
What is the InChIKey of 3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is BYHOHARMUKUBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-14-8-4-5-10-9-15-16-17(10)12-7-3-2-6-11(12)13/h2-3,6-7,9,14H,4-5,8H2,1H3.
What are the key properties of 3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine?
3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 295.18 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromophenyl)triazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 117167152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).