5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde

C17H13F2N3O — CID 94938666

IUPAC5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde
SMILESCc1cc(C)cc(-n2nnc(C=O)c2-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H13F2N3O/c1-10-5-11(2)7-13(6-10)22-17(16(9-23)20-21-22)12-3-4-14(18)15(19)8-12/h3-9H,1-2H3
InChIKeyNVJFYBMOBCIRJD-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.64
Rot. Bonds3

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

5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde (PubChem CID 94938666) has the molecular formula C17H13F2N3O and a molecular weight of 313.31 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde
PubChem CID94938666
Molecular FormulaC17H13F2N3O
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde
SMILESCc1cc(C)cc(-n2nnc(C=O)c2-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H13F2N3O/c1-10-5-11(2)7-13(6-10)22-17(16(9-23)20-21-22)12-3-4-14(18)15(19)8-12/h3-9H,1-2H3
InChIKeyNVJFYBMOBCIRJD-UHFFFAOYSA-N
XLogP3.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.64
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

1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198767
5-(3,4-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196544
5-(3,4-difluorophenyl)-1-propan-2-yltriazole-4-carbaldehyde
CID 82207015
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
1-(3-methylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198019
[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
CID 82198084
5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198214
1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82200370
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
5-(3-methylphenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbaldehyde
CID 82197639
5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 82221315

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde (CID 94938666) is 5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde is Cc1cc(C)cc(-n2nnc(C=O)c2-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde?
The InChIKey is NVJFYBMOBCIRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O/c1-10-5-11(2)7-13(6-10)22-17(16(9-23)20-21-22)12-3-4-14(18)15(19)8-12/h3-9H,1-2H3.
What are the key properties of 5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde?
5-(3,4-difluorophenyl)-1-(3,5-dimethylphenyl)triazole-4-carbaldehyde has a molecular weight of 313.31 g/mol, XLogP of 3.64, 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-(3,5-dimethylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94938666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).