8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C16H12FN5O2S — CID 174289266

IUPAC8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3cnco3)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C16H12FN5O2S/c1-9-13(10-2-4-11(17)5-3-10)14-19-15(20-16(23)22(14)21-9)25-7-12-6-18-8-24-12/h2-6,8H,7H2,1H3,(H,19,20,23)
InChIKeyCLRPJXYSGVNRGX-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.81
Rot. Bonds4

About 8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 174289266) has the molecular formula C16H12FN5O2S and a molecular weight of 357.37 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID174289266
Molecular FormulaC16H12FN5O2S
Molecular Weight357.37 g/mol
Exact Mass357.07
IUPAC Name8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3cnco3)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C16H12FN5O2S/c1-9-13(10-2-4-11(17)5-3-10)14-19-15(20-16(23)22(14)21-9)25-7-12-6-18-8-24-12/h2-6,8H,7H2,1H3,(H,19,20,23)
InChIKeyCLRPJXYSGVNRGX-UHFFFAOYSA-N
XLogP2.81
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 174289266) is 8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCc3cnco3)nc2c1-c1ccc(F)cc1.
What is the InChIKey of 8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is CLRPJXYSGVNRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O2S/c1-9-13(10-2-4-11(17)5-3-10)14-19-15(20-16(23)22(14)21-9)25-7-12-6-18-8-24-12/h2-6,8H,7H2,1H3,(H,19,20,23).
What are the key properties of 8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 357.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 174289266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).