3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole

C11H10BrCl2N3 — CID 115399522

IUPAC3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C11H10BrCl2N3/c1-2-17-9(6-12)15-16-11(17)10-7(13)4-3-5-8(10)14/h3-5H,2,6H2,1H3
InChIKeyCYCPCVCNPYSLMK-UHFFFAOYSA-N
MW335.03 g/mol
LogP4.17
Rot. Bonds3

About 3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole

3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole (PubChem CID 115399522) has the molecular formula C11H10BrCl2N3 and a molecular weight of 335.03 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole
PubChem CID115399522
Molecular FormulaC11H10BrCl2N3
Molecular Weight335.03 g/mol
Exact Mass332.94
IUPAC Name3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C11H10BrCl2N3/c1-2-17-9(6-12)15-16-11(17)10-7(13)4-3-5-8(10)14/h3-5H,2,6H2,1H3
InChIKeyCYCPCVCNPYSLMK-UHFFFAOYSA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.03
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-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

Related Compounds

3-(bromomethyl)-5-(3-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399483
3-(bromomethyl)-5-(2-chloro-6-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400069
3-(bromomethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399465
3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115399740
3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400137
[5-(2,6-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115396918
3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
3-(bromomethyl)-5-(2,4-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302502
3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398141
3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302553
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496
3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115399500

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole (CID 115399522) is 3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole is CCn1c(CBr)nnc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole?
The InChIKey is CYCPCVCNPYSLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2N3/c1-2-17-9(6-12)15-16-11(17)10-7(13)4-3-5-8(10)14/h3-5H,2,6H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole?
3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole has a molecular weight of 335.03 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 115399522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).