1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde

C15H9ClFN3O — CID 82200370

IUPAC1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2cccc(Cl)c2)c1-c1cccc(F)c1
InChIInChI=1S/C15H9ClFN3O/c16-11-4-2-6-13(8-11)20-15(14(9-21)18-19-20)10-3-1-5-12(17)7-10/h1-9H
InChIKeyFJENJKQBXLWEHP-UHFFFAOYSA-N
MW301.71 g/mol
LogP3.54
Rot. Bonds3

About 1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde

1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde (PubChem CID 82200370) has the molecular formula C15H9ClFN3O and a molecular weight of 301.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
PubChem CID82200370
Molecular FormulaC15H9ClFN3O
Molecular Weight301.71 g/mol
Exact Mass301.04
IUPAC Name1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2cccc(Cl)c2)c1-c1cccc(F)c1
InChIInChI=1S/C15H9ClFN3O/c16-11-4-2-6-13(8-11)20-15(14(9-21)18-19-20)10-3-1-5-12(17)7-10/h1-9H
InChIKeyFJENJKQBXLWEHP-UHFFFAOYSA-N
XLogP3.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid
CID 94937799
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 94937536
1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94939920
[5-(3-chlorophenyl)-1-(3-fluorophenyl)triazol-4-yl]methanamine
CID 82197137
1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82195707
5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 82221315
5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 94962721
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607
[1-(4-chlorophenyl)-5-(3-fluorophenyl)triazol-4-yl]methanol
CID 82200781
1-(3-methylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198019
5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde
CID 94938666
5-(3-methylphenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbaldehyde
CID 82197639

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde (CID 82200370) is 1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde is O=Cc1nnn(-c2cccc(Cl)c2)c1-c1cccc(F)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
The InChIKey is FJENJKQBXLWEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3O/c16-11-4-2-6-13(8-11)20-15(14(9-21)18-19-20)10-3-1-5-12(17)7-10/h1-9H.
What are the key properties of 1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde has a molecular weight of 301.71 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82200370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).