3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C11H18N4O2S — CID 8630528

IUPAC3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)N2CCCC2)n[nH]c1=O
InChIInChI=1S/C11H18N4O2S/c1-2-5-15-10(17)12-13-11(15)18-8-9(16)14-6-3-4-7-14/h2-8H2,1H3,(H,12,17)
InChIKeyBNDWPZRQEORERT-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.70
Rot. Bonds5

About 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8630528) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8630528
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)N2CCCC2)n[nH]c1=O
InChIInChI=1S/C11H18N4O2S/c1-2-5-15-10(17)12-13-11(15)18-8-9(16)14-6-3-4-7-14/h2-8H2,1H3,(H,12,17)
InChIKeyBNDWPZRQEORERT-UHFFFAOYSA-N
XLogP0.70
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8630528) is 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)N2CCCC2)n[nH]c1=O.
What is the InChIKey of 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is BNDWPZRQEORERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-2-5-15-10(17)12-13-11(15)18-8-9(16)14-6-3-4-7-14/h2-8H2,1H3,(H,12,17).
What are the key properties of 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 270.36 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8630528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).