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

C20H17N5O3S — CID 20942398

IUPAC2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1cccc(-c2nc(SCC(=O)Nc3ccccc3)n3[nH]c(=O)cc3n2)c1
InChIInChI=1S/C20H17N5O3S/c1-28-15-9-5-6-13(10-15)19-22-16-11-17(26)24-25(16)20(23-19)29-12-18(27)21-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,21,27)(H,24,26)
InChIKeyBEEFSWALFZULSW-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.82
Rot. Bonds6

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

2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide (PubChem CID 20942398) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
PubChem CID20942398
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1cccc(-c2nc(SCC(=O)Nc3ccccc3)n3[nH]c(=O)cc3n2)c1
InChIInChI=1S/C20H17N5O3S/c1-28-15-9-5-6-13(10-15)19-22-16-11-17(26)24-25(16)20(23-19)29-12-18(27)21-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,21,27)(H,24,26)
InChIKeyBEEFSWALFZULSW-UHFFFAOYSA-N
XLogP2.82
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-phenylacetamide
CID 20942291
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 46337843
(4-methoxyphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322324
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
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
N-(3-methylbutyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetamide
CID 46337852
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
(4-methylphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322318
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-(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
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19730688
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-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide (CID 20942398) is 2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide is COc1cccc(-c2nc(SCC(=O)Nc3ccccc3)n3[nH]c(=O)cc3n2)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is BEEFSWALFZULSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-28-15-9-5-6-13(10-15)19-22-16-11-17(26)24-25(16)20(23-19)29-12-18(27)21-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,21,27)(H,24,26).
What are the key properties of 2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide?
2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 407.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 20942398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).