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

C19H14ClFN4OS — CID 136949586

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(-c2cnn3c(=O)[nH]c(SCc4c(F)cccc4Cl)nc23)cc1
InChIInChI=1S/C19H14ClFN4OS/c1-11-5-7-12(8-6-11)13-9-22-25-17(13)23-18(24-19(25)26)27-10-14-15(20)3-2-4-16(14)21/h2-9H,10H2,1H3,(H,23,24,26)
InChIKeyDXZBCFXEILUVOO-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.48
Rot. Bonds4

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949586) has the molecular formula C19H14ClFN4OS and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949586
Molecular FormulaC19H14ClFN4OS
Molecular Weight400.87 g/mol
Exact Mass400.06
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(-c2cnn3c(=O)[nH]c(SCc4c(F)cccc4Cl)nc23)cc1
InChIInChI=1S/C19H14ClFN4OS/c1-11-5-7-12(8-6-11)13-9-22-25-17(13)23-18(24-19(25)26)27-10-14-15(20)3-2-4-16(14)21/h2-9H,10H2,1H3,(H,23,24,26)
InChIKeyDXZBCFXEILUVOO-UHFFFAOYSA-N
XLogP4.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.48
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
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-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656103
8-[(4-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 156050368

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949586) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-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-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1ccc(-c2cnn3c(=O)[nH]c(SCc4c(F)cccc4Cl)nc23)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is DXZBCFXEILUVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4OS/c1-11-5-7-12(8-6-11)13-9-22-25-17(13)23-18(24-19(25)26)27-10-14-15(20)3-2-4-16(14)21/h2-9H,10H2,1H3,(H,23,24,26).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 400.87 g/mol, XLogP of 4.48, 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-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).