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

C9H9ClFN5OS — CID 79076524

IUPAC3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2nc(Cl)ncc2F)n[nH]c1=O
InChIInChI=1S/C9H9ClFN5OS/c1-4(2)16-8(17)14-15-9(16)18-6-5(11)3-12-7(10)13-6/h3-4H,1-2H3,(H,14,17)
InChIKeyRTFQIAYVBSJFHS-UHFFFAOYSA-N
MW289.72 g/mol
LogP1.89
Rot. Bonds3

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

3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 79076524) has the molecular formula C9H9ClFN5OS and a molecular weight of 289.72 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID79076524
Molecular FormulaC9H9ClFN5OS
Molecular Weight289.72 g/mol
Exact Mass289.02
IUPAC Name3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2nc(Cl)ncc2F)n[nH]c1=O
InChIInChI=1S/C9H9ClFN5OS/c1-4(2)16-8(17)14-15-9(16)18-6-5(11)3-12-7(10)13-6/h3-4H,1-2H3,(H,14,17)
InChIKeyRTFQIAYVBSJFHS-UHFFFAOYSA-N
XLogP1.89
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.89
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-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 79076524) is 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2nc(Cl)ncc2F)n[nH]c1=O.
What is the InChIKey of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is RTFQIAYVBSJFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN5OS/c1-4(2)16-8(17)14-15-9(16)18-6-5(11)3-12-7(10)13-6/h3-4H,1-2H3,(H,14,17).
What are the key properties of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 289.72 g/mol, XLogP of 1.89, 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-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79076524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).