1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole

C17H16BrN3O2 — CID 165477049

IUPAC1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccccc3CBr)nn2)cc1OC
InChIInChI=1S/C17H16BrN3O2/c1-22-16-8-7-12(9-17(16)23-2)14-11-21(20-19-14)15-6-4-3-5-13(15)10-18/h3-9,11H,10H2,1-2H3
InChIKeyMAMUEHXBCGKWKO-UHFFFAOYSA-N
MW374.24 g/mol
LogP3.85
Rot. Bonds5

About 1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole

1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole (PubChem CID 165477049) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole
PubChem CID165477049
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccccc3CBr)nn2)cc1OC
InChIInChI=1S/C17H16BrN3O2/c1-22-16-8-7-12(9-17(16)23-2)14-11-21(20-19-14)15-6-4-3-5-13(15)10-18/h3-9,11H,10H2,1-2H3
InChIKeyMAMUEHXBCGKWKO-UHFFFAOYSA-N
XLogP3.85
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)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 1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole?
The IUPAC name of 1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole (CID 165477049) is 1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole.
What is the SMILES notation for 1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole?
The canonical SMILES for 1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole is COc1ccc(-c2cn(-c3ccccc3CBr)nn2)cc1OC.
What is the InChIKey of 1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole?
The InChIKey is MAMUEHXBCGKWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-22-16-8-7-12(9-17(16)23-2)14-11-21(20-19-14)15-6-4-3-5-13(15)10-18/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole?
1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole has a molecular weight of 374.24 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)phenyl]-4-(3,4-dimethoxyphenyl)triazole is sourced from PubChem (CID 165477049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).