1-(2-methylsulfonylethyl)-1,2,4-triazole

C5H9N3O2S — CID 63811317

IUPAC1-(2-methylsulfonylethyl)-1,2,4-triazole
SMILESCS(=O)(=O)CCn1cncn1
InChIInChI=1S/C5H9N3O2S/c1-11(9,10)3-2-8-5-6-4-7-8/h4-5H,2-3H2,1H3
InChIKeyKMVRDGDYGBOXQC-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.68
Rot. Bonds3

About 1-(2-methylsulfonylethyl)-1,2,4-triazole

1-(2-methylsulfonylethyl)-1,2,4-triazole (PubChem CID 63811317) has the molecular formula C5H9N3O2S and a molecular weight of 175.21 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-1,2,4-triazole
PubChem CID63811317
Molecular FormulaC5H9N3O2S
Molecular Weight175.21 g/mol
Exact Mass175.04
IUPAC Name1-(2-methylsulfonylethyl)-1,2,4-triazole
SMILESCS(=O)(=O)CCn1cncn1
InChIInChI=1S/C5H9N3O2S/c1-11(9,10)3-2-8-5-6-4-7-8/h4-5H,2-3H2,1H3
InChIKeyKMVRDGDYGBOXQC-UHFFFAOYSA-N
XLogP-0.68
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-methylsulfonylethyl)-1,2,4-triazole 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 1-(2-methylsulfonylethyl)-1,2,4-triazole?
The IUPAC name of 1-(2-methylsulfonylethyl)-1,2,4-triazole (CID 63811317) is 1-(2-methylsulfonylethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-methylsulfonylethyl)-1,2,4-triazole is CS(=O)(=O)CCn1cncn1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-1,2,4-triazole?
The InChIKey is KMVRDGDYGBOXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2S/c1-11(9,10)3-2-8-5-6-4-7-8/h4-5H,2-3H2,1H3.
What are the key properties of 1-(2-methylsulfonylethyl)-1,2,4-triazole?
1-(2-methylsulfonylethyl)-1,2,4-triazole has a molecular weight of 175.21 g/mol, XLogP of -0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-1,2,4-triazole is sourced from PubChem (CID 63811317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).