5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde

C16H11ClFN3O — CID 94943326

IUPAC5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccc(F)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFN3O/c17-13-5-3-12(4-6-13)16-15(10-22)19-20-21(16)9-11-1-7-14(18)8-2-11/h1-8,10H,9H2
InChIKeyJTGDYJJUPIQUML-UHFFFAOYSA-N
MW315.74 g/mol
LogP3.60
Rot. Bonds4

About 5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde

5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde (PubChem CID 94943326) has the molecular formula C16H11ClFN3O and a molecular weight of 315.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde
PubChem CID94943326
Molecular FormulaC16H11ClFN3O
Molecular Weight315.74 g/mol
Exact Mass315.06
IUPAC Name5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccc(F)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClFN3O/c17-13-5-3-12(4-6-13)16-15(10-22)19-20-21(16)9-11-1-7-14(18)8-2-11/h1-8,10H,9H2
InChIKeyJTGDYJJUPIQUML-UHFFFAOYSA-N
XLogP3.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde (CID 94943326) is 5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde is O=Cc1nnn(Cc2ccc(F)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde?
The InChIKey is JTGDYJJUPIQUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O/c17-13-5-3-12(4-6-13)16-15(10-22)19-20-21(16)9-11-1-7-14(18)8-2-11/h1-8,10H,9H2.
What are the key properties of 5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde?
5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde has a molecular weight of 315.74 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 94943326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).