4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole

C16H14BrN3 — CID 62399723

IUPAC4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole
SMILESBrCc1cn(Cc2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C16H14BrN3/c17-10-16-12-20(19-18-16)11-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyODMJVMKAOZMZTO-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.89
Rot. Bonds4

About 4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole

4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole (PubChem CID 62399723) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole
PubChem CID62399723
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole
SMILESBrCc1cn(Cc2ccc(-c3ccccc3)cc2)nn1
InChIInChI=1S/C16H14BrN3/c17-10-16-12-20(19-18-16)11-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyODMJVMKAOZMZTO-UHFFFAOYSA-N
XLogP3.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1-[(4-phenylphenyl)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-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole (CID 62399723) is 4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole is BrCc1cn(Cc2ccc(-c3ccccc3)cc2)nn1.
What is the InChIKey of 4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole?
The InChIKey is ODMJVMKAOZMZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-10-16-12-20(19-18-16)11-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12H,10-11H2.
What are the key properties of 4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole?
4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole has a molecular weight of 328.21 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole is sourced from PubChem (CID 62399723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).