1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde

C11H10BrN3O — CID 122241341

IUPAC1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CCc2ccc(Br)cc2)nn1
InChIInChI=1S/C11H10BrN3O/c12-10-3-1-9(2-4-10)5-6-15-7-11(8-16)13-14-15/h1-4,7-8H,5-6H2
InChIKeyWPHKVDPVWKLKLW-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.10
Rot. Bonds4

About 1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde

1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde (PubChem CID 122241341) has the molecular formula C11H10BrN3O and a molecular weight of 280.12 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde
PubChem CID122241341
Molecular FormulaC11H10BrN3O
Molecular Weight280.12 g/mol
Exact Mass279.00
IUPAC Name1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CCc2ccc(Br)cc2)nn1
InChIInChI=1S/C11H10BrN3O/c12-10-3-1-9(2-4-10)5-6-15-7-11(8-16)13-14-15/h1-4,7-8H,5-6H2
InChIKeyWPHKVDPVWKLKLW-UHFFFAOYSA-N
XLogP2.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde (CID 122241341) is 1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde is O=Cc1cn(CCc2ccc(Br)cc2)nn1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde?
The InChIKey is WPHKVDPVWKLKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O/c12-10-3-1-9(2-4-10)5-6-15-7-11(8-16)13-14-15/h1-4,7-8H,5-6H2.
What are the key properties of 1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde?
1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde has a molecular weight of 280.12 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 122241341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).