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

C15H8F4N4OS — CID 171806646

IUPAC8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(F)cc3)c(C(F)(F)F)nn2c(=O)[nH]1
InChIInChI=1S/C15H8F4N4OS/c1-2-7-25-13-20-12-10(8-3-5-9(16)6-4-8)11(15(17,18)19)22-23(12)14(24)21-13/h1,3-6H,7H2,(H,20,21,24)
InChIKeyJDDOZFFZBHSVRN-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.97
Rot. Bonds3

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

8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806646) has the molecular formula C15H8F4N4OS and a molecular weight of 368.32 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806646
Molecular FormulaC15H8F4N4OS
Molecular Weight368.32 g/mol
Exact Mass368.04
IUPAC Name8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(F)cc3)c(C(F)(F)F)nn2c(=O)[nH]1
InChIInChI=1S/C15H8F4N4OS/c1-2-7-25-13-20-12-10(8-3-5-9(16)6-4-8)11(15(17,18)19)22-23(12)14(24)21-13/h1,3-6H,7H2,(H,20,21,24)
InChIKeyJDDOZFFZBHSVRN-UHFFFAOYSA-N
XLogP2.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-8-phenyl-2,2-bis(trifluoromethyl)-2,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4(1H)-one
CID 1242571
N-(4-fluorobenzyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954235
N-(2-fluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954226
N-(3-fluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954227
N-(4-fluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954228
N-(2,4-difluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954229
8-(4-fluorophenyl)-2-prop-2-ynylthio-3H-pyrazolo[1,5-c]1,3,5-triazin-4-one
CID 135656083
2-Butyl-7-(4-fluorophenyl)-pyrazolo[1,5-a][1,3,5]-triazin-4(1H)-one
CID 136134131
2-((2-fluorobenzyl)thio)-8-(4-fluorophenyl)-7-methylpyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949738
7-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 137241306
2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806544
8-(2-fluorophenyl)-7-methyl-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806549

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806646) is 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCSc1nc2c(-c3ccc(F)cc3)c(C(F)(F)F)nn2c(=O)[nH]1.
What is the InChIKey of 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is JDDOZFFZBHSVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N4OS/c1-2-7-25-13-20-12-10(8-3-5-9(16)6-4-8)11(15(17,18)19)22-23(12)14(24)21-13/h1,3-6H,7H2,(H,20,21,24).
What are the key properties of 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 368.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-2-prop-2-ynylsulfanyl-7-(trifluoromethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).