2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde

C9H4BrCl2N3O — CID 19778396

IUPAC2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2c(Cl)cc(Br)cc2Cl)n1
InChIInChI=1S/C9H4BrCl2N3O/c10-5-1-7(11)9(8(12)2-5)15-13-3-6(4-16)14-15/h1-4H
InChIKeyYWUFTLWMALVKLV-UHFFFAOYSA-N
MW320.96 g/mol
LogP3.15
Rot. Bonds2

About 2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde

2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde (PubChem CID 19778396) has the molecular formula C9H4BrCl2N3O and a molecular weight of 320.96 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde
PubChem CID19778396
Molecular FormulaC9H4BrCl2N3O
Molecular Weight320.96 g/mol
Exact Mass318.89
IUPAC Name2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2c(Cl)cc(Br)cc2Cl)n1
InChIInChI=1S/C9H4BrCl2N3O/c10-5-1-7(11)9(8(12)2-5)15-13-3-6(4-16)14-15/h1-4H
InChIKeyYWUFTLWMALVKLV-UHFFFAOYSA-N
XLogP3.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.96
LogP ≤ 53.15
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 2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde?
The IUPAC name of 2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde (CID 19778396) is 2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde is O=Cc1cnn(-c2c(Cl)cc(Br)cc2Cl)n1.
What is the InChIKey of 2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde?
The InChIKey is YWUFTLWMALVKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrCl2N3O/c10-5-1-7(11)9(8(12)2-5)15-13-3-6(4-16)14-15/h1-4H.
What are the key properties of 2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde?
2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde has a molecular weight of 320.96 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dichlorophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 19778396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).