3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole

C7H13N3O2S — CID 46221329

IUPAC3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole
SMILESCc1nc(C)n(CCS(C)(=O)=O)n1
InChIInChI=1S/C7H13N3O2S/c1-6-8-7(2)10(9-6)4-5-13(3,11)12/h4-5H2,1-3H3
InChIKeySUIXGPFFWXZCQA-UHFFFAOYSA-N
MW203.27 g/mol
LogP-0.06
Rot. Bonds3

About 3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole

3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole (PubChem CID 46221329) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole
PubChem CID46221329
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole
SMILESCc1nc(C)n(CCS(C)(=O)=O)n1
InChIInChI=1S/C7H13N3O2S/c1-6-8-7(2)10(9-6)4-5-13(3,11)12/h4-5H2,1-3H3
InChIKeySUIXGPFFWXZCQA-UHFFFAOYSA-N
XLogP-0.06
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole (CID 46221329) is 3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole is Cc1nc(C)n(CCS(C)(=O)=O)n1.
What is the InChIKey of 3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole?
The InChIKey is SUIXGPFFWXZCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-6-8-7(2)10(9-6)4-5-13(3,11)12/h4-5H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole?
3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole has a molecular weight of 203.27 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-methylsulfonylethyl)-1,2,4-triazole is sourced from PubChem (CID 46221329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).