5-propan-2-yl-2H-triazole-4-carbaldehyde

C6H9N3O — CID 82377898

IUPAC5-propan-2-yl-2H-triazole-4-carbaldehyde
SMILESCC(C)c1n[nH]nc1C=O
InChIInChI=1S/C6H9N3O/c1-4(2)6-5(3-10)7-9-8-6/h3-4H,1-2H3,(H,7,8,9)
InChIKeyIFBUUEZGVFEYRV-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.74
Rot. Bonds2

About 5-propan-2-yl-2H-triazole-4-carbaldehyde

5-propan-2-yl-2H-triazole-4-carbaldehyde (PubChem CID 82377898) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 5-propan-2-yl-2H-triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-propan-2-yl-2H-triazole-4-carbaldehyde
PubChem CID82377898
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name5-propan-2-yl-2H-triazole-4-carbaldehyde
SMILESCC(C)c1n[nH]nc1C=O
InChIInChI=1S/C6H9N3O/c1-4(2)6-5(3-10)7-9-8-6/h3-4H,1-2H3,(H,7,8,9)
InChIKeyIFBUUEZGVFEYRV-UHFFFAOYSA-N
XLogP0.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-propan-2-yl-2H-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-propan-2-yl-2H-triazole-4-carbaldehyde?
The IUPAC name of 5-propan-2-yl-2H-triazole-4-carbaldehyde (CID 82377898) is 5-propan-2-yl-2H-triazole-4-carbaldehyde.
What is the SMILES notation for 5-propan-2-yl-2H-triazole-4-carbaldehyde?
The canonical SMILES for 5-propan-2-yl-2H-triazole-4-carbaldehyde is CC(C)c1n[nH]nc1C=O.
What is the InChIKey of 5-propan-2-yl-2H-triazole-4-carbaldehyde?
The InChIKey is IFBUUEZGVFEYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-4(2)6-5(3-10)7-9-8-6/h3-4H,1-2H3,(H,7,8,9).
What are the key properties of 5-propan-2-yl-2H-triazole-4-carbaldehyde?
5-propan-2-yl-2H-triazole-4-carbaldehyde has a molecular weight of 139.16 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2H-triazole-4-carbaldehyde is sourced from PubChem (CID 82377898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).