3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole

C10H18BrN3O — CID 103022923

IUPAC3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1CC(C)(C)OC
InChIInChI=1S/C10H18BrN3O/c1-5-14-8(6-10(2,3)15-4)12-13-9(14)7-11/h5-7H2,1-4H3
InChIKeyZKJVJGPFMSVZBW-UHFFFAOYSA-N
MW276.18 g/mol
LogP2.16
Rot. Bonds5

About 3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole

3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole (PubChem CID 103022923) has the molecular formula C10H18BrN3O and a molecular weight of 276.18 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole
PubChem CID103022923
Molecular FormulaC10H18BrN3O
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC Name3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1CC(C)(C)OC
InChIInChI=1S/C10H18BrN3O/c1-5-14-8(6-10(2,3)15-4)12-13-9(14)7-11/h5-7H2,1-4H3
InChIKeyZKJVJGPFMSVZBW-UHFFFAOYSA-N
XLogP2.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-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)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole (CID 103022923) is 3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole is CCn1c(CBr)nnc1CC(C)(C)OC.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole?
The InChIKey is ZKJVJGPFMSVZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3O/c1-5-14-8(6-10(2,3)15-4)12-13-9(14)7-11/h5-7H2,1-4H3.
What are the key properties of 3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole?
3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole has a molecular weight of 276.18 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 103022923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).