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

C17H14FN3O — CID 82195707

IUPAC1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
SMILESCc1cccc(-n2nnc(C=O)c2-c2cccc(F)c2)c1C
InChIInChI=1S/C17H14FN3O/c1-11-5-3-8-16(12(11)2)21-17(15(10-22)19-20-21)13-6-4-7-14(18)9-13/h3-10H,1-2H3
InChIKeyGCJFJKXDFHYHQN-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.50
Rot. Bonds3

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

1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde (PubChem CID 82195707) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
PubChem CID82195707
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
SMILESCc1cccc(-n2nnc(C=O)c2-c2cccc(F)c2)c1C
InChIInChI=1S/C17H14FN3O/c1-11-5-3-8-16(12(11)2)21-17(15(10-22)19-20-21)13-6-4-7-14(18)9-13/h3-10H,1-2H3
InChIKeyGCJFJKXDFHYHQN-UHFFFAOYSA-N
XLogP3.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.50
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 1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde (CID 82195707) is 1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde is Cc1cccc(-n2nnc(C=O)c2-c2cccc(F)c2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
The InChIKey is GCJFJKXDFHYHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O/c1-11-5-3-8-16(12(11)2)21-17(15(10-22)19-20-21)13-6-4-7-14(18)9-13/h3-10H,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde has a molecular weight of 295.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82195707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).