4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

C8H8FN5OS — CID 115417360

IUPAC4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(F)ncn2)n[nH]c1=O
InChIInChI=1S/C8H8FN5OS/c1-2-14-7(15)12-13-8(14)16-6-3-5(9)10-4-11-6/h3-4H,2H2,1H3,(H,12,15)
InChIKeyWLHLJALVILOSHP-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.67
Rot. Bonds3

About 4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 115417360) has the molecular formula C8H8FN5OS and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID115417360
Molecular FormulaC8H8FN5OS
Molecular Weight241.25 g/mol
Exact Mass241.04
IUPAC Name4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(F)ncn2)n[nH]c1=O
InChIInChI=1S/C8H8FN5OS/c1-2-14-7(15)12-13-8(14)16-6-3-5(9)10-4-11-6/h3-4H,2H2,1H3,(H,12,15)
InChIKeyWLHLJALVILOSHP-UHFFFAOYSA-N
XLogP0.67
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one 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 4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (CID 115417360) is 4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cc(F)ncn2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is WLHLJALVILOSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN5OS/c1-2-14-7(15)12-13-8(14)16-6-3-5(9)10-4-11-6/h3-4H,2H2,1H3,(H,12,15).
What are the key properties of 4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 241.25 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 115417360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).