3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C9H9FN6OS — CID 80891940

IUPAC3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1ncc(F)c(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C9H9FN6OS/c10-5-3-12-7(11)13-6(5)18-9-15-14-8(17)16(9)4-1-2-4/h3-4H,1-2H2,(H,14,17)(H2,11,12,13)
InChIKeyIYZPFVOANSEBOU-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.57
Rot. Bonds3

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

3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 80891940) has the molecular formula C9H9FN6OS and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID80891940
Molecular FormulaC9H9FN6OS
Molecular Weight268.28 g/mol
Exact Mass268.05
IUPAC Name3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1ncc(F)c(Sc2n[nH]c(=O)n2C2CC2)n1
InChIInChI=1S/C9H9FN6OS/c10-5-3-12-7(11)13-6(5)18-9-15-14-8(17)16(9)4-1-2-4/h3-4H,1-2H2,(H,14,17)(H2,11,12,13)
InChIKeyIYZPFVOANSEBOU-UHFFFAOYSA-N
XLogP0.57
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-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 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 80891940) is 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1ncc(F)c(Sc2n[nH]c(=O)n2C2CC2)n1.
What is the InChIKey of 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is IYZPFVOANSEBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN6OS/c10-5-3-12-7(11)13-6(5)18-9-15-14-8(17)16(9)4-1-2-4/h3-4H,1-2H2,(H,14,17)(H2,11,12,13).
What are the key properties of 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 268.28 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80891940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).