6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C12H8F2N4O2S — CID 141075812

IUPAC6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCSc1cc(F)c(-c2c(O)n3ncnc3[nH]c2=O)c(F)c1
InChIInChI=1S/C12H8F2N4O2S/c1-21-5-2-6(13)8(7(14)3-5)9-10(19)17-12-15-4-16-18(12)11(9)20/h2-4,20H,1H3,(H,15,16,17,19)
InChIKeyRIWDANUQNMDDCJ-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.79
Rot. Bonds2

About 6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 141075812) has the molecular formula C12H8F2N4O2S and a molecular weight of 310.29 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID141075812
Molecular FormulaC12H8F2N4O2S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCSc1cc(F)c(-c2c(O)n3ncnc3[nH]c2=O)c(F)c1
InChIInChI=1S/C12H8F2N4O2S/c1-21-5-2-6(13)8(7(14)3-5)9-10(19)17-12-15-4-16-18(12)11(9)20/h2-4,20H,1H3,(H,15,16,17,19)
InChIKeyRIWDANUQNMDDCJ-UHFFFAOYSA-N
XLogP1.79
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 141075812) is 6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CSc1cc(F)c(-c2c(O)n3ncnc3[nH]c2=O)c(F)c1.
What is the InChIKey of 6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is RIWDANUQNMDDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4O2S/c1-21-5-2-6(13)8(7(14)3-5)9-10(19)17-12-15-4-16-18(12)11(9)20/h2-4,20H,1H3,(H,15,16,17,19).
What are the key properties of 6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 310.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-4-methylsulfanylphenyl)-7-hydroxy-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 141075812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).