4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one

C9H13N3O2S — CID 60626243

IUPAC4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCCC2=O)n[nH]c1=O
InChIInChI=1S/C9H13N3O2S/c1-2-12-8(14)10-11-9(12)15-7-5-3-4-6(7)13/h7H,2-5H2,1H3,(H,10,14)
InChIKeyYRONWXQIPTWKFD-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.81
Rot. Bonds3

About 4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 60626243) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID60626243
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCCC2=O)n[nH]c1=O
InChIInChI=1S/C9H13N3O2S/c1-2-12-8(14)10-11-9(12)15-7-5-3-4-6(7)13/h7H,2-5H2,1H3,(H,10,14)
InChIKeyYRONWXQIPTWKFD-UHFFFAOYSA-N
XLogP0.81
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 60626243) is 4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(SC2CCCC2=O)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is YRONWXQIPTWKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-2-12-8(14)10-11-9(12)15-7-5-3-4-6(7)13/h7H,2-5H2,1H3,(H,10,14).
What are the key properties of 4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 227.29 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60626243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).