8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C18H18FN5O2S — CID 135656097

IUPAC8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)N1CCCCC1
InChIInChI=1S/C18H18FN5O2S/c19-13-6-4-12(5-7-13)14-10-20-24-16(14)21-17(22-18(24)26)27-11-15(25)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11H2,(H,21,22,26)
InChIKeyXGDBLUBKZRFYGY-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.33
Rot. Bonds4

About 8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135656097) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135656097
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)N1CCCCC1
InChIInChI=1S/C18H18FN5O2S/c19-13-6-4-12(5-7-13)14-10-20-24-16(14)21-17(22-18(24)26)27-11-15(25)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11H2,(H,21,22,26)
InChIKeyXGDBLUBKZRFYGY-UHFFFAOYSA-N
XLogP2.33
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135656097) is 8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)N1CCCCC1.
What is the InChIKey of 8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is XGDBLUBKZRFYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c19-13-6-4-12(5-7-13)14-10-20-24-16(14)21-17(22-18(24)26)27-11-15(25)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11H2,(H,21,22,26).
What are the key properties of 8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 387.44 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135656097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).