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

C20H16FN5O2S — CID 50771608

IUPAC2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(=O)c3cc(-c4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C20H16FN5O2S/c1-12-2-8-15(9-3-12)22-18(27)11-29-20-24-23-19(28)17-10-16(25-26(17)20)13-4-6-14(21)7-5-13/h2-10H,11H2,1H3,(H,22,27)(H,23,28)
InChIKeyNGDIVYQSGZFEPZ-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.26
Rot. Bonds5

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

2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 50771608) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 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-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID50771608
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(=O)c3cc(-c4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C20H16FN5O2S/c1-12-2-8-15(9-3-12)22-18(27)11-29-20-24-23-19(28)17-10-16(25-26(17)20)13-4-6-14(21)7-5-13/h2-10H,11H2,1H3,(H,22,27)(H,23,28)
InChIKeyNGDIVYQSGZFEPZ-UHFFFAOYSA-N
XLogP3.26
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771784
N-(4-chlorophenyl)-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771626
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
CID 50771589
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50771662
N-(4-ethylphenyl)-2-[[4-oxo-2-(4-propan-2-ylphenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771769
N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771910
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
CID 50771643
N-(2-ethyl-6-methylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771867
2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786662
N-cyclopentyl-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771831
N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771940
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 50771545

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-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 50771608) is 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)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-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2n[nH]c(=O)c3cc(-c4ccc(F)cc4)nn23)cc1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is NGDIVYQSGZFEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-12-2-8-15(9-3-12)22-18(27)11-29-20-24-23-19(28)17-10-16(25-26(17)20)13-4-6-14(21)7-5-13/h2-10H,11H2,1H3,(H,22,27)(H,23,28).
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-(4-methylphenyl)acetamide?
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 409.45 g/mol, XLogP of 3.26, 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 50771608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).