2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide

C19H14ClN5O2S — CID 20942291

IUPAC2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[nH]n12)Nc1ccccc1
InChIInChI=1S/C19H14ClN5O2S/c20-13-8-6-12(7-9-13)18-22-15-10-16(26)24-25(15)19(23-18)28-11-17(27)21-14-4-2-1-3-5-14/h1-10H,11H2,(H,21,27)(H,24,26)
InChIKeyXMSQKZNICBHEET-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.47
Rot. Bonds5

About 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide

2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide (PubChem CID 20942291) has the molecular formula C19H14ClN5O2S and a molecular weight of 411.87 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
PubChem CID20942291
Molecular FormulaC19H14ClN5O2S
Molecular Weight411.87 g/mol
Exact Mass411.06
IUPAC Name2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[nH]n12)Nc1ccccc1
InChIInChI=1S/C19H14ClN5O2S/c20-13-8-6-12(7-9-13)18-22-15-10-16(26)24-25(15)19(23-18)28-11-17(27)21-14-4-2-1-3-5-14/h1-10H,11H2,(H,21,27)(H,24,26)
InChIKeyXMSQKZNICBHEET-UHFFFAOYSA-N
XLogP3.47
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 20942292
2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
CID 20942398
N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetamide
CID 20942541
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 46337843
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 20942635
N-(3-chloro-2-methylphenyl)-2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 20942594
(3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
CID 46322332
N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 46337919
(4-methylphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322318
2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]-N,N-dipropylacetamide
CID 46337717
2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 46337941
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 46337958

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide (CID 20942291) is 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[nH]n12)Nc1ccccc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is XMSQKZNICBHEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2S/c20-13-8-6-12(7-9-13)18-22-15-10-16(26)24-25(15)19(23-18)28-11-17(27)21-14-4-2-1-3-5-14/h1-10H,11H2,(H,21,27)(H,24,26).
What are the key properties of 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide?
2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 411.87 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 20942291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).