3-(1,2,4-triazol-1-yl)butanal

C6H9N3O — CID 91334158

IUPAC3-(1,2,4-triazol-1-yl)butanal
SMILESCC(CC=O)n1cncn1
InChIInChI=1S/C6H9N3O/c1-6(2-3-10)9-5-7-4-8-9/h3-6H,2H2,1H3
InChIKeySJXDGJVAEGYMAX-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.43
Rot. Bonds3

About 3-(1,2,4-triazol-1-yl)butanal

3-(1,2,4-triazol-1-yl)butanal (PubChem CID 91334158) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)butanal.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)butanal
PubChem CID91334158
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name3-(1,2,4-triazol-1-yl)butanal
SMILESCC(CC=O)n1cncn1
InChIInChI=1S/C6H9N3O/c1-6(2-3-10)9-5-7-4-8-9/h3-6H,2H2,1H3
InChIKeySJXDGJVAEGYMAX-UHFFFAOYSA-N
XLogP0.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.43
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 3-(1,2,4-triazol-1-yl)butanal?
The IUPAC name of 3-(1,2,4-triazol-1-yl)butanal (CID 91334158) is 3-(1,2,4-triazol-1-yl)butanal.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)butanal?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)butanal is CC(CC=O)n1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)butanal?
The InChIKey is SJXDGJVAEGYMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-6(2-3-10)9-5-7-4-8-9/h3-6H,2H2,1H3.
What are the key properties of 3-(1,2,4-triazol-1-yl)butanal?
3-(1,2,4-triazol-1-yl)butanal has a molecular weight of 139.16 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)butanal is sourced from PubChem (CID 91334158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).