3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole

C13H24BrN3O — CID 82995369

IUPAC3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCCCC(CCC)c1nnc(CBr)n1CCOC
InChIInChI=1S/C13H24BrN3O/c1-4-6-11(7-5-2)13-16-15-12(10-14)17(13)8-9-18-3/h11H,4-10H2,1-3H3
InChIKeyMBWHXPWYCOPXAH-UHFFFAOYSA-N
MW318.26 g/mol
LogP3.50
Rot. Bonds9

About 3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole

3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 82995369) has the molecular formula C13H24BrN3O and a molecular weight of 318.26 g/mol. Its IUPAC name is 3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID82995369
Molecular FormulaC13H24BrN3O
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC Name3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCCCC(CCC)c1nnc(CBr)n1CCOC
InChIInChI=1S/C13H24BrN3O/c1-4-6-11(7-5-2)13-16-15-12(10-14)17(13)8-9-18-3/h11H,4-10H2,1-3H3
InChIKeyMBWHXPWYCOPXAH-UHFFFAOYSA-N
XLogP3.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-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 3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole (CID 82995369) is 3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole is CCCC(CCC)c1nnc(CBr)n1CCOC.
What is the InChIKey of 3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is MBWHXPWYCOPXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O/c1-4-6-11(7-5-2)13-16-15-12(10-14)17(13)8-9-18-3/h11H,4-10H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole?
3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 318.26 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-heptan-4-yl-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 82995369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).