5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde

C15H8F3N3O — CID 82196544

IUPAC5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccccc2F)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C15H8F3N3O/c16-10-6-5-9(7-12(10)18)15-13(8-22)19-20-21(15)14-4-2-1-3-11(14)17/h1-8H
InChIKeyPWSYBTCJFFJAQO-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.16
Rot. Bonds3

About 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde

5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde (PubChem CID 82196544) has the molecular formula C15H8F3N3O and a molecular weight of 303.24 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde
PubChem CID82196544
Molecular FormulaC15H8F3N3O
Molecular Weight303.24 g/mol
Exact Mass303.06
IUPAC Name5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccccc2F)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C15H8F3N3O/c16-10-6-5-9(7-12(10)18)15-13(8-22)19-20-21(15)14-4-2-1-3-11(14)17/h1-8H
InChIKeyPWSYBTCJFFJAQO-UHFFFAOYSA-N
XLogP3.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.16
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

5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde
CID 94938666
5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde
CID 82207015
5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198214
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82196457
5-(3,4-dimethylphenyl)-1-(2-ethylphenyl)triazole-4-carbaldehyde
CID 82195119
1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82195707
1-(2,5-dimethylphenyl)-5-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82195829
1-naphthalen-1-yl-5-phenyltriazole-4-carbaldehyde
CID 82199758
1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82200370
5-(4-chlorophenyl)-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196524
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde (CID 82196544) is 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde is O=Cc1nnn(-c2ccccc2F)c1-c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde?
The InChIKey is PWSYBTCJFFJAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O/c16-10-6-5-9(7-12(10)18)15-13(8-22)19-20-21(15)14-4-2-1-3-11(14)17/h1-8H.
What are the key properties of 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde?
5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde has a molecular weight of 303.24 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82196544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).