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

C17H18FN5O2S — CID 135656104

IUPAC8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCCN2CCOCC2)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C17H18FN5O2S/c18-13-3-1-12(2-4-13)14-11-19-23-15(14)20-16(21-17(23)24)26-10-7-22-5-8-25-9-6-22/h1-4,11H,5-10H2,(H,20,21,24)
InChIKeySIXIAWYPHDWUTE-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.65
Rot. Bonds5

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

8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135656104) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135656104
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCCN2CCOCC2)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C17H18FN5O2S/c18-13-3-1-12(2-4-13)14-11-19-23-15(14)20-16(21-17(23)24)26-10-7-22-5-8-25-9-6-22/h1-4,11H,5-10H2,(H,20,21,24)
InChIKeySIXIAWYPHDWUTE-UHFFFAOYSA-N
XLogP1.65
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-((2-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656075
8-(4-fluorophenyl)-2-prop-2-ynylthio-3H-pyrazolo[1,5-c]1,3,5-triazin-4-one
CID 135656083
2-((4-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656084
8-(4-fluorophenyl)-2-((3-(trifluoromethyl)benzyl)thio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656085
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(3-methoxypropyl)acetamide
CID 135656087
N-(4-fluorobenzyl)-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656089
N-(2-fluorobenzyl)-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656091
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(2,2,2-trifluoroethyl)acetamide
CID 135656093
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 135656096
8-(4-fluorophenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656097
N-(4-fluorophenyl)-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656101
8-(4-fluorophenyl)-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656103

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135656104) is 8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SCCN2CCOCC2)nc2c(-c3ccc(F)cc3)cnn12.
What is the InChIKey of 8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is SIXIAWYPHDWUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c18-13-3-1-12(2-4-13)14-11-19-23-15(14)20-16(21-17(23)24)26-10-7-22-5-8-25-9-6-22/h1-4,11H,5-10H2,(H,20,21,24).
What are the key properties of 8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 375.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135656104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).