2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C23H23N5O4S — CID 50771545

IUPAC2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCOc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4cccc(C)c4C)n3n2)cc1OC
InChIInChI=1S/C23H23N5O4S/c1-13-6-5-7-16(14(13)2)24-21(29)12-33-23-26-25-22(30)18-11-17(27-28(18)23)15-8-9-19(31-3)20(10-15)32-4/h5-11H,12H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyALJJTXNEQVFZBY-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.45
Rot. Bonds7

About 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 50771545) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID50771545
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCOc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4cccc(C)c4C)n3n2)cc1OC
InChIInChI=1S/C23H23N5O4S/c1-13-6-5-7-16(14(13)2)24-21(29)12-33-23-26-25-22(30)18-11-17(27-28(18)23)15-8-9-19(31-3)20(10-15)32-4/h5-11H,12H2,1-4H3,(H,24,29)(H,25,30)
InChIKeyALJJTXNEQVFZBY-UHFFFAOYSA-N
XLogP3.45
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
CID 50771643
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
2-(3,4-dimethoxyphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50771695
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-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 19731121
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50771608
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
CID 50771589
N-(2,3-dimethylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531416
N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982019
2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 3165479
2-[1-(5-chloro-2-methoxyphenyl)-4-phenylimidazol-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 4673985
N-(2,3-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3441907

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 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) is 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is COc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4cccc(C)c4C)n3n2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is ALJJTXNEQVFZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-13-6-5-7-16(14(13)2)24-21(29)12-33-23-26-25-22(30)18-11-17(27-28(18)23)15-8-9-19(31-3)20(10-15)32-4/h5-11H,12H2,1-4H3,(H,24,29)(H,25,30).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 465.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 50771545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).