4-(bromomethyl)-1-dodecyltriazole

C15H28BrN3 — CID 55194850

IUPAC4-(bromomethyl)-1-dodecyltriazole
SMILESCCCCCCCCCCCCn1cc(CBr)nn1
InChIInChI=1S/C15H28BrN3/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-15(13-16)17-18-19/h14H,2-13H2,1H3
InChIKeyHKCVPTVZLFPJBP-UHFFFAOYSA-N
MW330.31 g/mol
LogP5.09
Rot. Bonds12

About 4-(bromomethyl)-1-dodecyltriazole

4-(bromomethyl)-1-dodecyltriazole (PubChem CID 55194850) has the molecular formula C15H28BrN3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 4-(bromomethyl)-1-dodecyltriazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-dodecyltriazole
PubChem CID55194850
Molecular FormulaC15H28BrN3
Molecular Weight330.31 g/mol
Exact Mass329.15
IUPAC Name4-(bromomethyl)-1-dodecyltriazole
SMILESCCCCCCCCCCCCn1cc(CBr)nn1
InChIInChI=1S/C15H28BrN3/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-15(13-16)17-18-19/h14H,2-13H2,1H3
InChIKeyHKCVPTVZLFPJBP-UHFFFAOYSA-N
XLogP5.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.31
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1-dodecyltriazole 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-dodecyltriazole?
The IUPAC name of 4-(bromomethyl)-1-dodecyltriazole (CID 55194850) is 4-(bromomethyl)-1-dodecyltriazole.
What is the SMILES notation for 4-(bromomethyl)-1-dodecyltriazole?
The canonical SMILES for 4-(bromomethyl)-1-dodecyltriazole is CCCCCCCCCCCCn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-dodecyltriazole?
The InChIKey is HKCVPTVZLFPJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrN3/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-15(13-16)17-18-19/h14H,2-13H2,1H3.
What are the key properties of 4-(bromomethyl)-1-dodecyltriazole?
4-(bromomethyl)-1-dodecyltriazole has a molecular weight of 330.31 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-dodecyltriazole is sourced from PubChem (CID 55194850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).