4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one

C6H11N3O2S — CID 127009536

IUPAC4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(S(=O)CC)n[nH]c1=O
InChIInChI=1S/C6H11N3O2S/c1-3-9-5(10)7-8-6(9)12(11)4-2/h3-4H2,1-2H3,(H,7,10)
InChIKeyGBXKIDVKBBFOEY-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.28
Rot. Bonds3

About 4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one

4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one (PubChem CID 127009536) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is 4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one
PubChem CID127009536
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Name4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(S(=O)CC)n[nH]c1=O
InChIInChI=1S/C6H11N3O2S/c1-3-9-5(10)7-8-6(9)12(11)4-2/h3-4H2,1-2H3,(H,7,10)
InChIKeyGBXKIDVKBBFOEY-UHFFFAOYSA-N
XLogP-0.28
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one (CID 127009536) is 4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one is CCn1c(S(=O)CC)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one?
The InChIKey is GBXKIDVKBBFOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2S/c1-3-9-5(10)7-8-6(9)12(11)4-2/h3-4H2,1-2H3,(H,7,10).
What are the key properties of 4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one has a molecular weight of 189.24 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-ethylsulfinyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 127009536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).