1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C8H12N4OS — CID 39928745

IUPAC1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCCC1
InChIInChI=1S/C8H12N4OS/c13-7(12-3-1-2-4-12)5-14-8-9-6-10-11-8/h6H,1-5H2,(H,9,10,11)
InChIKeyGPCZYZOFLXZSGS-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.52
Rot. Bonds3

About 1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 39928745) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID39928745
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCCC1
InChIInChI=1S/C8H12N4OS/c13-7(12-3-1-2-4-12)5-14-8-9-6-10-11-8/h6H,1-5H2,(H,9,10,11)
InChIKeyGPCZYZOFLXZSGS-UHFFFAOYSA-N
XLogP0.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 39928745) is 1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is GPCZYZOFLXZSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c13-7(12-3-1-2-4-12)5-14-8-9-6-10-11-8/h6H,1-5H2,(H,9,10,11).
What are the key properties of 1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 212.28 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 39928745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).