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

C8H7ClFN5OS — CID 79076315

IUPAC3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(Cl)ncc2F)n[nH]c1=O
InChIInChI=1S/C8H7ClFN5OS/c1-2-15-7(16)13-14-8(15)17-5-4(10)3-11-6(9)12-5/h3H,2H2,1H3,(H,13,16)
InChIKeyIXJHYSIWUVNOLB-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.33
Rot. Bonds3

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

3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 79076315) has the molecular formula C8H7ClFN5OS and a molecular weight of 275.70 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID79076315
Molecular FormulaC8H7ClFN5OS
Molecular Weight275.70 g/mol
Exact Mass275.00
IUPAC Name3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nc(Cl)ncc2F)n[nH]c1=O
InChIInChI=1S/C8H7ClFN5OS/c1-2-15-7(16)13-14-8(15)17-5-4(10)3-11-6(9)12-5/h3H,2H2,1H3,(H,13,16)
InChIKeyIXJHYSIWUVNOLB-UHFFFAOYSA-N
XLogP1.33
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 79076315) is 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2nc(Cl)ncc2F)n[nH]c1=O.
What is the InChIKey of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is IXJHYSIWUVNOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN5OS/c1-2-15-7(16)13-14-8(15)17-5-4(10)3-11-6(9)12-5/h3H,2H2,1H3,(H,13,16).
What are the key properties of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 275.70 g/mol, XLogP of 1.33, 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79076315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).