5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde

C6H9N3O3S — CID 175445819

IUPAC5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde
SMILESCS(=O)(=O)CCc1n[nH]nc1C=O
InChIInChI=1S/C6H9N3O3S/c1-13(11,12)3-2-5-6(4-10)8-9-7-5/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyZJZKXOVQXFWWNY-UHFFFAOYSA-N
MW203.22 g/mol
LogP-0.80
Rot. Bonds4

About 5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde

5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde (PubChem CID 175445819) has the molecular formula C6H9N3O3S and a molecular weight of 203.22 g/mol. Its IUPAC name is 5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde
PubChem CID175445819
Molecular FormulaC6H9N3O3S
Molecular Weight203.22 g/mol
Exact Mass203.04
IUPAC Name5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde
SMILESCS(=O)(=O)CCc1n[nH]nc1C=O
InChIInChI=1S/C6H9N3O3S/c1-13(11,12)3-2-5-6(4-10)8-9-7-5/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyZJZKXOVQXFWWNY-UHFFFAOYSA-N
XLogP-0.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-methylsulfonylethyl)-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-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde?
The IUPAC name of 5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde (CID 175445819) is 5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde?
The canonical SMILES for 5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde is CS(=O)(=O)CCc1n[nH]nc1C=O.
What is the InChIKey of 5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde?
The InChIKey is ZJZKXOVQXFWWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3S/c1-13(11,12)3-2-5-6(4-10)8-9-7-5/h4H,2-3H2,1H3,(H,7,8,9).
What are the key properties of 5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde?
5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde has a molecular weight of 203.22 g/mol, XLogP of -0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfonylethyl)-2H-triazole-4-carbaldehyde is sourced from PubChem (CID 175445819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).