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

C9H9ClFN5OS — CID 79076420

IUPAC3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(Cl)ncc2F)n[nH]c1=O
InChIInChI=1S/C9H9ClFN5OS/c1-2-3-16-8(17)14-15-9(16)18-6-5(11)4-12-7(10)13-6/h4H,2-3H2,1H3,(H,14,17)
InChIKeyLPZZSFYHNDABDR-UHFFFAOYSA-N
MW289.72 g/mol
LogP1.72
Rot. Bonds4

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

3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 79076420) 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-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID79076420
Molecular FormulaC9H9ClFN5OS
Molecular Weight289.72 g/mol
Exact Mass289.02
IUPAC Name3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(Cl)ncc2F)n[nH]c1=O
InChIInChI=1S/C9H9ClFN5OS/c1-2-3-16-8(17)14-15-9(16)18-6-5(11)4-12-7(10)13-6/h4H,2-3H2,1H3,(H,14,17)
InChIKeyLPZZSFYHNDABDR-UHFFFAOYSA-N
XLogP1.72
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.72
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-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 79076420) is 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2nc(Cl)ncc2F)n[nH]c1=O.
What is the InChIKey of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is LPZZSFYHNDABDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN5OS/c1-2-3-16-8(17)14-15-9(16)18-6-5(11)4-12-7(10)13-6/h4H,2-3H2,1H3,(H,14,17).
What are the key properties of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 289.72 g/mol, XLogP of 1.72, 4 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-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79076420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).