3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole

C10H8Br2ClN3 — CID 114376453

IUPAC3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1cc(Br)ccc1Br
InChIInChI=1S/C10H8Br2ClN3/c1-16-9(5-13)14-15-10(16)7-4-6(11)2-3-8(7)12/h2-4H,5H2,1H3
InChIKeyXCJGUMIDNLIDPT-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.75
Rot. Bonds2

About 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole

3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole (PubChem CID 114376453) has the molecular formula C10H8Br2ClN3 and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole
PubChem CID114376453
Molecular FormulaC10H8Br2ClN3
Molecular Weight365.46 g/mol
Exact Mass362.88
IUPAC Name3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1cc(Br)ccc1Br
InChIInChI=1S/C10H8Br2ClN3/c1-16-9(5-13)14-15-10(16)7-4-6(11)2-3-8(7)12/h2-4H,5H2,1H3
InChIKeyXCJGUMIDNLIDPT-UHFFFAOYSA-N
XLogP3.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-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-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 113302151
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole
CID 114376447
3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole
CID 106864685
3-(chloromethyl)-5-(5-chloro-2-methylphenyl)-4-methyl-1,2,4-triazole
CID 82890305
3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 107958172
3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397726
3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 112742100
3-(4-bromophenyl)-5-(chloromethyl)-4-ethyl-1,2,4-triazole
CID 115398071
3-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301981
3-(5-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 115397324
[2-(2,5-dibromophenyl)-3-methylbenzimidazol-5-yl]methanamine
CID 114375973
3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole
CID 113397076

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole (CID 114376453) is 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole is Cn1c(CCl)nnc1-c1cc(Br)ccc1Br.
What is the InChIKey of 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is XCJGUMIDNLIDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2ClN3/c1-16-9(5-13)14-15-10(16)7-4-6(11)2-3-8(7)12/h2-4H,5H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole?
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 365.46 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 114376453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).