2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine

C15H13BrN4O — CID 86680800

IUPAC2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine
SMILESCOc1ccc(Cn2cc(-c3ccnc(Br)c3)nn2)cc1
InChIInChI=1S/C15H13BrN4O/c1-21-13-4-2-11(3-5-13)9-20-10-14(18-19-20)12-6-7-17-15(16)8-12/h2-8,10H,9H2,1H3
InChIKeyHXFZQDJYLASEHW-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.16
Rot. Bonds4

About 2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine

2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine (PubChem CID 86680800) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine
PubChem CID86680800
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine
SMILESCOc1ccc(Cn2cc(-c3ccnc(Br)c3)nn2)cc1
InChIInChI=1S/C15H13BrN4O/c1-21-13-4-2-11(3-5-13)9-20-10-14(18-19-20)12-6-7-17-15(16)8-12/h2-8,10H,9H2,1H3
InChIKeyHXFZQDJYLASEHW-UHFFFAOYSA-N
XLogP3.16
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine 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 2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine?
The IUPAC name of 2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine (CID 86680800) is 2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine.
What is the SMILES notation for 2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine?
The canonical SMILES for 2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine is COc1ccc(Cn2cc(-c3ccnc(Br)c3)nn2)cc1.
What is the InChIKey of 2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine?
The InChIKey is HXFZQDJYLASEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c1-21-13-4-2-11(3-5-13)9-20-10-14(18-19-20)12-6-7-17-15(16)8-12/h2-8,10H,9H2,1H3.
What are the key properties of 2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine?
2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine has a molecular weight of 345.20 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]pyridine is sourced from PubChem (CID 86680800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).