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

C10H8BrClFN3 — CID 107958172

IUPAC3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1ccc(F)c(Br)c1
InChIInChI=1S/C10H8BrClFN3/c1-16-9(5-12)14-15-10(16)6-2-3-8(13)7(11)4-6/h2-4H,5H2,1H3
InChIKeyQEVUJOYZYIJHAL-UHFFFAOYSA-N
MW304.55 g/mol
LogP3.12
Rot. Bonds2

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

3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole (PubChem CID 107958172) has the molecular formula C10H8BrClFN3 and a molecular weight of 304.55 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
PubChem CID107958172
Molecular FormulaC10H8BrClFN3
Molecular Weight304.55 g/mol
Exact Mass302.96
IUPAC Name3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1ccc(F)c(Br)c1
InChIInChI=1S/C10H8BrClFN3/c1-16-9(5-12)14-15-10(16)6-2-3-8(13)7(11)4-6/h2-4H,5H2,1H3
InChIKeyQEVUJOYZYIJHAL-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
CID 115399951
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 82878332
3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole
CID 115398430
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole
CID 114376453
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 178200565
3-(chloromethyl)-5-(5-chloro-2-methylphenyl)-4-methyl-1,2,4-triazole
CID 82890305
3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 113302151
3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 115398447
[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 114020296
3-(3-bromo-4-methylphenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397533
3-(3-bromo-4-fluorophenyl)-4-ethyl-1,2,4-triazole
CID 107954691
2-bromo-1-fluoro-4-(4-methylphenyl)benzene
CID 115049308

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole (CID 107958172) is 3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole is Cn1c(CCl)nnc1-c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The InChIKey is QEVUJOYZYIJHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClFN3/c1-16-9(5-12)14-15-10(16)6-2-3-8(13)7(11)4-6/h2-4H,5H2,1H3.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole has a molecular weight of 304.55 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 107958172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).