8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H16F4N4O2S — CID 171806720

IUPAC8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCC(F)=C(F)F)nc2c(-c3ccc(F)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C19H16F4N4O2S/c20-11-6-4-10(5-7-11)14-15(13-3-1-2-8-29-13)26-27-17(14)24-18(25-19(27)28)30-9-12(21)16(22)23/h4-7,13H,1-3,8-9H2,(H,24,25,28)
InChIKeyHKKSTHLLBKQJFA-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.64
Rot. Bonds5

About 8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806720) has the molecular formula C19H16F4N4O2S and a molecular weight of 440.42 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806720
Molecular FormulaC19H16F4N4O2S
Molecular Weight440.42 g/mol
Exact Mass440.09
IUPAC Name8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCC(F)=C(F)F)nc2c(-c3ccc(F)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C19H16F4N4O2S/c20-11-6-4-10(5-7-11)14-15(13-3-1-2-8-29-13)26-27-17(14)24-18(25-19(27)28)30-9-12(21)16(22)23/h4-7,13H,1-3,8-9H2,(H,24,25,28)
InChIKeyHKKSTHLLBKQJFA-UHFFFAOYSA-N
XLogP4.64
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807103
7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806639
8-(4-fluorophenyl)-7-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806636
8-(4-chloro-3,5-difluorophenyl)-7-(oxan-2-yl)-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806583
2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807112
8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807004
8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 174289266
8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135656097
7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806950
2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
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CID 136949773
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CID 42921245

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806720) is 8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SCC(F)=C(F)F)nc2c(-c3ccc(F)cc3)c(C3CCCCO3)nn12.
What is the InChIKey of 8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is HKKSTHLLBKQJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2S/c20-11-6-4-10(5-7-11)14-15(13-3-1-2-8-29-13)26-27-17(14)24-18(25-19(27)28)30-9-12(21)16(22)23/h4-7,13H,1-3,8-9H2,(H,24,25,28).
What are the key properties of 8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 440.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).