3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one

C5H9N3O3S — CID 130614632

IUPAC3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCS(=O)(=O)c1n[nH]c(=O)n1C
InChIInChI=1S/C5H9N3O3S/c1-3-12(10,11)5-7-6-4(9)8(5)2/h3H2,1-2H3,(H,6,9)
InChIKeyGNFCLKGCDZUBAE-UHFFFAOYSA-N
MW191.21 g/mol
LogP-1.10
Rot. Bonds2

About 3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one

3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 130614632) has the molecular formula C5H9N3O3S and a molecular weight of 191.21 g/mol. Its IUPAC name is 3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID130614632
Molecular FormulaC5H9N3O3S
Molecular Weight191.21 g/mol
Exact Mass191.04
IUPAC Name3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCS(=O)(=O)c1n[nH]c(=O)n1C
InChIInChI=1S/C5H9N3O3S/c1-3-12(10,11)5-7-6-4(9)8(5)2/h3H2,1-2H3,(H,6,9)
InChIKeyGNFCLKGCDZUBAE-UHFFFAOYSA-N
XLogP-1.10
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one (CID 130614632) is 3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one is CCS(=O)(=O)c1n[nH]c(=O)n1C.
What is the InChIKey of 3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is GNFCLKGCDZUBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O3S/c1-3-12(10,11)5-7-6-4(9)8(5)2/h3H2,1-2H3,(H,6,9).
What are the key properties of 3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one?
3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 191.21 g/mol, XLogP of -1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 130614632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).