3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole

C15H10Br2FN3 — CID 115398787

IUPAC3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole
SMILESFc1cc(Br)cc(-c2nnc(CBr)n2-c2ccccc2)c1
InChIInChI=1S/C15H10Br2FN3/c16-9-14-19-20-15(10-6-11(17)8-12(18)7-10)21(14)13-4-2-1-3-5-13/h1-8H,9H2
InChIKeyOERKPYXEADKKMX-UHFFFAOYSA-N
MW411.07 g/mol
LogP4.73
Rot. Bonds3

About 3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole

3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole (PubChem CID 115398787) has the molecular formula C15H10Br2FN3 and a molecular weight of 411.07 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole
PubChem CID115398787
Molecular FormulaC15H10Br2FN3
Molecular Weight411.07 g/mol
Exact Mass408.92
IUPAC Name3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole
SMILESFc1cc(Br)cc(-c2nnc(CBr)n2-c2ccccc2)c1
InChIInChI=1S/C15H10Br2FN3/c16-9-14-19-20-15(10-6-11(17)8-12(18)7-10)21(14)13-4-2-1-3-5-13/h1-8H,9H2
InChIKeyOERKPYXEADKKMX-UHFFFAOYSA-N
XLogP4.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.07
LogP ≤ 54.73
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-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole
CID 115398734
3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115398710
[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943885
3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile
CID 115398767
[5-(3-fluoro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395836
[5-(3,4-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395862
3-(3-bromophenyl)-5-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
CID 21239944
3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
CID 115398768
[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593704
3-(3-bromophenyl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole
CID 135227750
3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole
CID 58609348
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole
CID 114376447

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole (CID 115398787) is 3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole is Fc1cc(Br)cc(-c2nnc(CBr)n2-c2ccccc2)c1.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is OERKPYXEADKKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2FN3/c16-9-14-19-20-15(10-6-11(17)8-12(18)7-10)21(14)13-4-2-1-3-5-13/h1-8H,9H2.
What are the key properties of 3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole?
3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 411.07 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 115398787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).