2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C21H17F3N4O3S — CID 171806580

IUPAC2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC(OCc1ccccc1)c1nn2c(=O)[nH]c(S(C)=O)nc2c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H17F3N4O3S/c1-11(31-10-12-6-4-3-5-7-12)18-16(13-8-14(22)17(24)15(23)9-13)19-25-20(32(2)30)26-21(29)28(19)27-18/h3-9,11H,10H2,1-2H3,(H,25,26,29)
InChIKeyZFAPVLOSDARTDE-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.52
Rot. Bonds6

About 2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806580) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806580
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC(OCc1ccccc1)c1nn2c(=O)[nH]c(S(C)=O)nc2c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H17F3N4O3S/c1-11(31-10-12-6-4-3-5-7-12)18-16(13-8-14(22)17(24)15(23)9-13)19-25-20(32(2)30)26-21(29)28(19)27-18/h3-9,11H,10H2,1-2H3,(H,25,26,29)
InChIKeyZFAPVLOSDARTDE-UHFFFAOYSA-N
XLogP3.52
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(ethoxymethyl)-7-(4-fluorophenyl)-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5(4H)-one
CID 136393900
2-methylsulfanyl-7-[(1S)-1-phenylmethoxyethyl]-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806551
2-methylsulfanyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806552
8-(4-chlorophenyl)-2-(2,2-difluoroethylsulfanyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806567
8-(4-fluorophenyl)-7-morpholin-2-yl-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806576
2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806601
8-(4-fluorophenyl)-2-(2-fluoroprop-2-enylsulfanyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806634
8-(4-fluorophenyl)-7-(oxan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806635
8-(4-fluorophenyl)-7-(oxolan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806662
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806673
2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806697
S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate
CID 171806702

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806580) is 2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CC(OCc1ccccc1)c1nn2c(=O)[nH]c(S(C)=O)nc2c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is ZFAPVLOSDARTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c1-11(31-10-12-6-4-3-5-7-12)18-16(13-8-14(22)17(24)15(23)9-13)19-25-20(32(2)30)26-21(29)28(19)27-18/h3-9,11H,10H2,1-2H3,(H,25,26,29).
What are the key properties of 2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 462.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).