2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid

C9H8BrN3O3 — CID 107461848

IUPAC2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc(Br)o2)nn1
InChIInChI=1S/C9H8BrN3O3/c10-8-2-1-7(16-8)5-13-4-6(11-12-13)3-9(14)15/h1-2,4H,3,5H2,(H,14,15)
InChIKeyFJQWQMYXLNSIKI-UHFFFAOYSA-N
MW286.09 g/mol
LogP1.31
Rot. Bonds4

About 2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid

2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461848) has the molecular formula C9H8BrN3O3 and a molecular weight of 286.09 g/mol. Its IUPAC name is 2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid
PubChem CID107461848
Molecular FormulaC9H8BrN3O3
Molecular Weight286.09 g/mol
Exact Mass284.97
IUPAC Name2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc(Br)o2)nn1
InChIInChI=1S/C9H8BrN3O3/c10-8-2-1-7(16-8)5-13-4-6(11-12-13)3-9(14)15/h1-2,4H,3,5H2,(H,14,15)
InChIKeyFJQWQMYXLNSIKI-UHFFFAOYSA-N
XLogP1.31
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.09
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid (CID 107461848) is 2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid is O=C(O)Cc1cn(Cc2ccc(Br)o2)nn1.
What is the InChIKey of 2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid?
The InChIKey is FJQWQMYXLNSIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O3/c10-8-2-1-7(16-8)5-13-4-6(11-12-13)3-9(14)15/h1-2,4H,3,5H2,(H,14,15).
What are the key properties of 2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid?
2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid has a molecular weight of 286.09 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).