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

C9H7ClFN5OS — CID 79076316

IUPAC3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2nc(Cl)ncc2F)n1C1CC1
InChIInChI=1S/C9H7ClFN5OS/c10-7-12-3-5(11)6(13-7)18-9-15-14-8(17)16(9)4-1-2-4/h3-4H,1-2H2,(H,14,17)
InChIKeyDKYUMLYNZMVEHK-UHFFFAOYSA-N
MW287.71 g/mol
LogP1.64
Rot. Bonds3

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

3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 79076316) has the molecular formula C9H7ClFN5OS and a molecular weight of 287.71 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID79076316
Molecular FormulaC9H7ClFN5OS
Molecular Weight287.71 g/mol
Exact Mass287.00
IUPAC Name3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2nc(Cl)ncc2F)n1C1CC1
InChIInChI=1S/C9H7ClFN5OS/c10-7-12-3-5(11)6(13-7)18-9-15-14-8(17)16(9)4-1-2-4/h3-4H,1-2H2,(H,14,17)
InChIKeyDKYUMLYNZMVEHK-UHFFFAOYSA-N
XLogP1.64
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-chloro-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

Related Compounds

4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 79632743
3-(5-chloro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80929223
4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 66318503
3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80545725
3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80970517
4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 113388745
3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide
CID 136739865
4-cyclopropyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 104788125
4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80929023
3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882119
3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 104835606
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 79076626

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 79076316) is 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2nc(Cl)ncc2F)n1C1CC1.
What is the InChIKey of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is DKYUMLYNZMVEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN5OS/c10-7-12-3-5(11)6(13-7)18-9-15-14-8(17)16(9)4-1-2-4/h3-4H,1-2H2,(H,14,17).
What are the key properties of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 287.71 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79076316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).