5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde

C₁₂H₁₂FN₃O — CID 19914674

About 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde

5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde (PubChem CID 19914674) has the molecular formula C₁₂H₁₂FN₃O and a molecular weight of 233.25 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde
• PubChem CID: 19914674
• Molecular Formula: C₁₂H₁₂FN₃O
• Molecular Weight: 233.25 g/mol
• Exact Mass: 233.10
• IUPAC Name: 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde
• SMILES: CC(C)n1nnc(-c2ccc(F)cc2)c1C=O
• InChI: InChI=1S/C12H12FN3O/c1-8(2)16-11(7-17)12(14-15-16)9-3-5-10(13)6-4-9/h3-8H,1-2H3
• InChIKey: YBJNUKDBQPMUCI-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 47.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	233.25
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde?

The IUPAC name of 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde (CID 19914674) is 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde.

What is the SMILES notation for 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde?

The canonical SMILES for 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde is CC(C)n1nnc(-c2ccc(F)cc2)c1C=O.

What is the InChIKey of 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde?

The InChIKey is YBJNUKDBQPMUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-8(2)16-11(7-17)12(14-15-16)9-3-5-10(13)6-4-9/h3-8H,1-2H3.

What are the key properties of 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde?

5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 233.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 19914674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19914674 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.