3-ethylsulfonyl-1-methyl-1,2,4-triazole

C5H9N3O2S — CID 58381593

IUPAC3-ethylsulfonyl-1-methyl-1,2,4-triazole
SMILESCCS(=O)(=O)c1ncn(C)n1
InChIInChI=1S/C5H9N3O2S/c1-3-11(9,10)5-6-4-8(2)7-5/h4H,3H2,1-2H3
InChIKeyJYCHDFXYOILJJC-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.39
Rot. Bonds2

About 3-ethylsulfonyl-1-methyl-1,2,4-triazole

3-ethylsulfonyl-1-methyl-1,2,4-triazole (PubChem CID 58381593) has the molecular formula C5H9N3O2S and a molecular weight of 175.21 g/mol. Its IUPAC name is 3-ethylsulfonyl-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfonyl-1-methyl-1,2,4-triazole
PubChem CID58381593
Molecular FormulaC5H9N3O2S
Molecular Weight175.21 g/mol
Exact Mass175.04
IUPAC Name3-ethylsulfonyl-1-methyl-1,2,4-triazole
SMILESCCS(=O)(=O)c1ncn(C)n1
InChIInChI=1S/C5H9N3O2S/c1-3-11(9,10)5-6-4-8(2)7-5/h4H,3H2,1-2H3
InChIKeyJYCHDFXYOILJJC-UHFFFAOYSA-N
XLogP-0.39
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-1-methyl-1,2,4-triazole?
The IUPAC name of 3-ethylsulfonyl-1-methyl-1,2,4-triazole (CID 58381593) is 3-ethylsulfonyl-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfonyl-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfonyl-1-methyl-1,2,4-triazole is CCS(=O)(=O)c1ncn(C)n1.
What is the InChIKey of 3-ethylsulfonyl-1-methyl-1,2,4-triazole?
The InChIKey is JYCHDFXYOILJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2S/c1-3-11(9,10)5-6-4-8(2)7-5/h4H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-1-methyl-1,2,4-triazole?
3-ethylsulfonyl-1-methyl-1,2,4-triazole has a molecular weight of 175.21 g/mol, XLogP of -0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-1-methyl-1,2,4-triazole is sourced from PubChem (CID 58381593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).