1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole

C10H8BrClFN3 — CID 107450960

IUPAC1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole
SMILESCc1cc(Br)c(F)cc1-n1nncc1CCl
InChIInChI=1S/C10H8BrClFN3/c1-6-2-8(11)9(13)3-10(6)16-7(4-12)5-14-15-16/h2-3,5H,4H2,1H3
InChIKeyLSZQCTHWTMNIJL-UHFFFAOYSA-N
MW304.55 g/mol
LogP3.22
Rot. Bonds2

About 1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole

1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole (PubChem CID 107450960) has the molecular formula C10H8BrClFN3 and a molecular weight of 304.55 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole
PubChem CID107450960
Molecular FormulaC10H8BrClFN3
Molecular Weight304.55 g/mol
Exact Mass302.96
IUPAC Name1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole
SMILESCc1cc(Br)c(F)cc1-n1nncc1CCl
InChIInChI=1S/C10H8BrClFN3/c1-6-2-8(11)9(13)3-10(6)16-7(4-12)5-14-15-16/h2-3,5H,4H2,1H3
InChIKeyLSZQCTHWTMNIJL-UHFFFAOYSA-N
XLogP3.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)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 1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole?
The IUPAC name of 1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole (CID 107450960) is 1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole is Cc1cc(Br)c(F)cc1-n1nncc1CCl.
What is the InChIKey of 1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole?
The InChIKey is LSZQCTHWTMNIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClFN3/c1-6-2-8(11)9(13)3-10(6)16-7(4-12)5-14-15-16/h2-3,5H,4H2,1H3.
What are the key properties of 1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole?
1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole has a molecular weight of 304.55 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-methylphenyl)-5-(chloromethyl)triazole is sourced from PubChem (CID 107450960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).