2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C18H11ClF2N4OS — CID 136949609

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2c(F)cccc2Cl)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C18H11ClF2N4OS/c19-14-2-1-3-15(21)13(14)9-27-17-23-16-12(8-22-25(16)18(26)24-17)10-4-6-11(20)7-5-10/h1-8H,9H2,(H,23,24,26)
InChIKeyTXULKIYRBDITCN-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.31
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949609) has the molecular formula C18H11ClF2N4OS and a molecular weight of 404.83 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949609
Molecular FormulaC18H11ClF2N4OS
Molecular Weight404.83 g/mol
Exact Mass404.03
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2c(F)cccc2Cl)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C18H11ClF2N4OS/c19-14-2-1-3-15(21)13(14)9-27-17-23-16-12(8-22-25(16)18(26)24-17)10-4-6-11(20)7-5-10/h1-8H,9H2,(H,23,24,26)
InChIKeyTXULKIYRBDITCN-UHFFFAOYSA-N
XLogP4.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-[[8-(4-chlorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136240090
5-chloro-6-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245286
2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135511451
2-((4-chlorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656074
2-((2-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656075
N-[2-(4-chlorophenyl)ethyl]-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656080
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949609) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SCc2c(F)cccc2Cl)nc2c(-c3ccc(F)cc3)cnn12.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is TXULKIYRBDITCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4OS/c19-14-2-1-3-15(21)13(14)9-27-17-23-16-12(8-22-25(16)18(26)24-17)10-4-6-11(20)7-5-10/h1-8H,9H2,(H,23,24,26).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 404.83 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).