2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C16H13FN4O2S — CID 171806697

IUPAC2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC#CCSc1nc2c(-c3ccc(F)cc3)c(CO)nn2c(=O)[nH]1
InChIInChI=1S/C16H13FN4O2S/c1-2-3-8-24-15-18-14-13(10-4-6-11(17)7-5-10)12(9-22)20-21(14)16(23)19-15/h4-7,22H,8-9H2,1H3,(H,18,19,23)
InChIKeyUAUQADWIFJKKJA-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.83
Rot. Bonds4

About 2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806697) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806697
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC#CCSc1nc2c(-c3ccc(F)cc3)c(CO)nn2c(=O)[nH]1
InChIInChI=1S/C16H13FN4O2S/c1-2-3-8-24-15-18-14-13(10-4-6-11(17)7-5-10)12(9-22)20-21(14)16(23)19-15/h4-7,22H,8-9H2,1H3,(H,18,19,23)
InChIKeyUAUQADWIFJKKJA-UHFFFAOYSA-N
XLogP1.83
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2-fluorophenyl)-7-methyl-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806549
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
7-propan-2-yl-2-prop-2-ynylsulfanyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806559
8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806569
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-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806580
7-(1-hydroxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806589
8-(4-fluorophenyl)-2-(5-hydroxypent-2-ynylsulfanyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806593
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-(oxan-3-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806636

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806697) is 2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CC#CCSc1nc2c(-c3ccc(F)cc3)c(CO)nn2c(=O)[nH]1.
What is the InChIKey of 2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is UAUQADWIFJKKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c1-2-3-8-24-15-18-14-13(10-4-6-11(17)7-5-10)12(9-22)20-21(14)16(23)19-15/h4-7,22H,8-9H2,1H3,(H,18,19,23).
What are the key properties of 2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 344.37 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).