4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole

C13H16BrN3 — CID 62395142

IUPAC4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
SMILESCc1ccc(C)c(Cn2cc(CCBr)nn2)c1
InChIInChI=1S/C13H16BrN3/c1-10-3-4-11(2)12(7-10)8-17-9-13(5-6-14)15-16-17/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyHTSBHGFZXTUMMZ-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.88
Rot. Bonds4

About 4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole

4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole (PubChem CID 62395142) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
PubChem CID62395142
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
SMILESCc1ccc(C)c(Cn2cc(CCBr)nn2)c1
InChIInChI=1S/C13H16BrN3/c1-10-3-4-11(2)12(7-10)8-17-9-13(5-6-14)15-16-17/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyHTSBHGFZXTUMMZ-UHFFFAOYSA-N
XLogP2.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole (CID 62395142) is 4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole is Cc1ccc(C)c(Cn2cc(CCBr)nn2)c1.
What is the InChIKey of 4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole?
The InChIKey is HTSBHGFZXTUMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-10-3-4-11(2)12(7-10)8-17-9-13(5-6-14)15-16-17/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole?
4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole has a molecular weight of 294.20 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole is sourced from PubChem (CID 62395142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).