3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole

C9H5Br3FN3 — CID 50999593

IUPAC3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole
SMILESFc1cc(Br)ccc1Cn1nc(Br)nc1Br
InChIInChI=1S/C9H5Br3FN3/c10-6-2-1-5(7(13)3-6)4-16-9(12)14-8(11)15-16/h1-3H,4H2
InChIKeyVLZMCZSOCBBHFM-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.75
Rot. Bonds2

About 3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole

3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole (PubChem CID 50999593) has the molecular formula C9H5Br3FN3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole
PubChem CID50999593
Molecular FormulaC9H5Br3FN3
Molecular Weight413.87 g/mol
Exact Mass410.80
IUPAC Name3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole
SMILESFc1cc(Br)ccc1Cn1nc(Br)nc1Br
InChIInChI=1S/C9H5Br3FN3/c10-6-2-1-5(7(13)3-6)4-16-9(12)14-8(11)15-16/h1-3H,4H2
InChIKeyVLZMCZSOCBBHFM-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 ≤ 500413.87
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-1-[(2,3-difluorophenyl)methyl]-1,2,4-triazole
CID 50999990
1-[(4-bromo-2-fluorophenyl)methyl]-5-ethyltriazol-4-amine
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1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
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1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde
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CID 173345182
CID 88874839
CID 88874839
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepine
CID 142791344
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
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1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-amine
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1-[(4-bromo-2-fluorophenyl)methyl]-5-chlorobenzimidazole
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4-bromo-1-(chloromethyl)-2-fluorobenzene;methane
CID 174575273

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole (CID 50999593) is 3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole is Fc1cc(Br)ccc1Cn1nc(Br)nc1Br.
What is the InChIKey of 3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole?
The InChIKey is VLZMCZSOCBBHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br3FN3/c10-6-2-1-5(7(13)3-6)4-16-9(12)14-8(11)15-16/h1-3H,4H2.
What are the key properties of 3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole?
3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole has a molecular weight of 413.87 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 3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 50999593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).