2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C15H11F4N5O2S — CID 135656093

IUPAC2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCC(F)(F)F
InChIInChI=1S/C15H11F4N5O2S/c16-9-3-1-8(2-4-9)10-5-21-24-12(10)22-13(23-14(24)26)27-6-11(25)20-7-15(17,18)19/h1-5H,6-7H2,(H,20,25)(H,22,23,26)
InChIKeyJFMORUAQKLYKJQ-UHFFFAOYSA-N
MW401.35 g/mol
LogP1.99
Rot. Bonds5

About 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 135656093) has the molecular formula C15H11F4N5O2S and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID135656093
Molecular FormulaC15H11F4N5O2S
Molecular Weight401.35 g/mol
Exact Mass401.06
IUPAC Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCC(F)(F)F
InChIInChI=1S/C15H11F4N5O2S/c16-9-3-1-8(2-4-9)10-5-21-24-12(10)22-13(23-14(24)26)27-6-11(25)20-7-15(17,18)19/h1-5H,6-7H2,(H,20,25)(H,22,23,26)
InChIKeyJFMORUAQKLYKJQ-UHFFFAOYSA-N
XLogP1.99
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-6-[[8-(4-iodophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136240089
5-chloro-6-[(4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245059
5-chloro-6-[[4-oxo-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245060
5-chloro-6-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245286
5-chloro-6-[[8-(4-methylphenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136249346
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
2-((1-(4-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)-N-methylacetamide
CID 136081018
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

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 135656093) is 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCC(F)(F)F.
What is the InChIKey of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JFMORUAQKLYKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5O2S/c16-9-3-1-8(2-4-9)10-5-21-24-12(10)22-13(23-14(24)26)27-6-11(25)20-7-15(17,18)19/h1-5H,6-7H2,(H,20,25)(H,22,23,26).
What are the key properties of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 401.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 135656093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).