4-(5-tert-butyltriazol-1-yl)benzaldehyde

C13H15N3O — CID 781397

IUPAC4-(5-tert-butyltriazol-1-yl)benzaldehyde
SMILESCC(C)(C)c1cnnn1-c1ccc(C=O)cc1
InChIInChI=1S/C13H15N3O/c1-13(2,3)12-8-14-15-16(12)11-6-4-10(9-17)5-7-11/h4-9H,1-3H3
InChIKeyKAHHYVNIIHEJMI-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.38
Rot. Bonds2

About 4-(5-tert-butyltriazol-1-yl)benzaldehyde

4-(5-tert-butyltriazol-1-yl)benzaldehyde (PubChem CID 781397) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(5-tert-butyltriazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-(5-tert-butyltriazol-1-yl)benzaldehyde
PubChem CID781397
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-(5-tert-butyltriazol-1-yl)benzaldehyde
SMILESCC(C)(C)c1cnnn1-c1ccc(C=O)cc1
InChIInChI=1S/C13H15N3O/c1-13(2,3)12-8-14-15-16(12)11-6-4-10(9-17)5-7-11/h4-9H,1-3H3
InChIKeyKAHHYVNIIHEJMI-UHFFFAOYSA-N
XLogP2.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-tert-butyltriazol-1-yl)benzaldehyde 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 4-(5-tert-butyltriazol-1-yl)benzaldehyde?
The IUPAC name of 4-(5-tert-butyltriazol-1-yl)benzaldehyde (CID 781397) is 4-(5-tert-butyltriazol-1-yl)benzaldehyde.
What is the SMILES notation for 4-(5-tert-butyltriazol-1-yl)benzaldehyde?
The canonical SMILES for 4-(5-tert-butyltriazol-1-yl)benzaldehyde is CC(C)(C)c1cnnn1-c1ccc(C=O)cc1.
What is the InChIKey of 4-(5-tert-butyltriazol-1-yl)benzaldehyde?
The InChIKey is KAHHYVNIIHEJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-13(2,3)12-8-14-15-16(12)11-6-4-10(9-17)5-7-11/h4-9H,1-3H3.
What are the key properties of 4-(5-tert-butyltriazol-1-yl)benzaldehyde?
4-(5-tert-butyltriazol-1-yl)benzaldehyde has a molecular weight of 229.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyltriazol-1-yl)benzaldehyde is sourced from PubChem (CID 781397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).