4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one

C9H11FN6OS — CID 80891558

IUPAC4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(NC)ncc2F)n[nH]c1=O
InChIInChI=1S/C9H11FN6OS/c1-3-16-8(17)14-15-9(16)18-6-5(10)4-12-7(11-2)13-6/h4H,3H2,1-2H3,(H,14,17)(H,11,12,13)
InChIKeyRIDQONSVDXLZQM-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.71
Rot. Bonds4

About 4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 80891558) has the molecular formula C9H11FN6OS and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID80891558
Molecular FormulaC9H11FN6OS
Molecular Weight270.29 g/mol
Exact Mass270.07
IUPAC Name4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(NC)ncc2F)n[nH]c1=O
InChIInChI=1S/C9H11FN6OS/c1-3-16-8(17)14-15-9(16)18-6-5(10)4-12-7(11-2)13-6/h4H,3H2,1-2H3,(H,14,17)(H,11,12,13)
InChIKeyRIDQONSVDXLZQM-UHFFFAOYSA-N
XLogP0.71
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-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-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 80891558) is 4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2nc(NC)ncc2F)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is RIDQONSVDXLZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN6OS/c1-3-16-8(17)14-15-9(16)18-6-5(10)4-12-7(11-2)13-6/h4H,3H2,1-2H3,(H,14,17)(H,11,12,13).
What are the key properties of 4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 270.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80891558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).