2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C22H20FN5O2S — CID 27372212

IUPAC2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2n[nH]c(=O)c3cc(-c4ccc(F)cc4)nn23)c(C)c1
InChIInChI=1S/C22H20FN5O2S/c1-12-8-13(2)20(14(3)9-12)24-19(29)11-31-22-26-25-21(30)18-10-17(27-28(18)22)15-4-6-16(23)7-5-15/h4-10H,11H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyQDIPQGQIEGMRKT-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.88
Rot. Bonds5

About 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 27372212) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID27372212
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2n[nH]c(=O)c3cc(-c4ccc(F)cc4)nn23)c(C)c1
InChIInChI=1S/C22H20FN5O2S/c1-12-8-13(2)20(14(3)9-12)24-19(29)11-31-22-26-25-21(30)18-10-17(27-28(18)22)15-4-6-16(23)7-5-15/h4-10H,11H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyQDIPQGQIEGMRKT-UHFFFAOYSA-N
XLogP3.88
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 27372212) is 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2n[nH]c(=O)c3cc(-c4ccc(F)cc4)nn23)c(C)c1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is QDIPQGQIEGMRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-12-8-13(2)20(14(3)9-12)24-19(29)11-31-22-26-25-21(30)18-10-17(27-28(18)22)15-4-6-16(23)7-5-15/h4-10H,11H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 437.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 27372212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).