1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde

C8H6BrN3O2 — CID 66214361

IUPAC1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Br)o2)nn1
InChIInChI=1S/C8H6BrN3O2/c9-8-2-1-7(14-8)4-12-3-6(5-13)10-11-12/h1-3,5H,4H2
InChIKeyBRADYHWZLLHJME-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.49
Rot. Bonds3

About 1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde

1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde (PubChem CID 66214361) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde
PubChem CID66214361
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Br)o2)nn1
InChIInChI=1S/C8H6BrN3O2/c9-8-2-1-7(14-8)4-12-3-6(5-13)10-11-12/h1-3,5H,4H2
InChIKeyBRADYHWZLLHJME-UHFFFAOYSA-N
XLogP1.49
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde (CID 66214361) is 1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde is O=Cc1cn(Cc2ccc(Br)o2)nn1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde?
The InChIKey is BRADYHWZLLHJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c9-8-2-1-7(14-8)4-12-3-6(5-13)10-11-12/h1-3,5H,4H2.
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde?
1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde has a molecular weight of 256.06 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66214361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).