8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C12H9FN4OS — CID 135656103

IUPAC8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C12H9FN4OS/c1-19-11-15-10-9(6-14-17(10)12(18)16-11)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,15,16,18)
InChIKeyDVDGEZNJMIYLLD-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.95
Rot. Bonds2

About 8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135656103) has the molecular formula C12H9FN4OS and a molecular weight of 276.30 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135656103
Molecular FormulaC12H9FN4OS
Molecular Weight276.30 g/mol
Exact Mass276.05
IUPAC Name8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C12H9FN4OS/c1-19-11-15-10-9(6-14-17(10)12(18)16-11)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,15,16,18)
InChIKeyDVDGEZNJMIYLLD-UHFFFAOYSA-N
XLogP1.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135656103) is 8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1.
What is the InChIKey of 8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is DVDGEZNJMIYLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4OS/c1-19-11-15-10-9(6-14-17(10)12(18)16-11)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,15,16,18).
What are the key properties of 8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 276.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135656103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).