5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde

C13H14FN3O — CID 82208607

IUPAC5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCC(C)Cn1nnc(C=O)c1-c1cccc(F)c1
InChIInChI=1S/C13H14FN3O/c1-9(2)7-17-13(12(8-18)15-16-17)10-4-3-5-11(14)6-10/h3-6,8-9H,7H2,1-2H3
InChIKeyQOFVYHVFTCCOJI-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.55
Rot. Bonds4

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

5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde (PubChem CID 82208607) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
PubChem CID82208607
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCC(C)Cn1nnc(C=O)c1-c1cccc(F)c1
InChIInChI=1S/C13H14FN3O/c1-9(2)7-17-13(12(8-18)15-16-17)10-4-3-5-11(14)6-10/h3-6,8-9H,7H2,1-2H3
InChIKeyQOFVYHVFTCCOJI-UHFFFAOYSA-N
XLogP2.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde (CID 82208607) is 5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde is CC(C)Cn1nnc(C=O)c1-c1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde?
The InChIKey is QOFVYHVFTCCOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9(2)7-17-13(12(8-18)15-16-17)10-4-3-5-11(14)6-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde?
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde has a molecular weight of 247.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).