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

C22H21N5O4S — CID 50771662

IUPAC2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4ccc(C)cc4)n3n2)cc1OC
InChIInChI=1S/C22H21N5O4S/c1-13-4-7-15(8-5-13)23-20(28)12-32-22-25-24-21(29)17-11-16(26-27(17)22)14-6-9-18(30-2)19(10-14)31-3/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyOBOKTWAEUPUSHJ-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.14
Rot. Bonds7

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

2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 50771662) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 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-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID50771662
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4ccc(C)cc4)n3n2)cc1OC
InChIInChI=1S/C22H21N5O4S/c1-13-4-7-15(8-5-13)23-20(28)12-32-22-25-24-21(29)17-11-16(26-27(17)22)14-6-9-18(30-2)19(10-14)31-3/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyOBOKTWAEUPUSHJ-UHFFFAOYSA-N
XLogP3.14
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.14
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-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50771608
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
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
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-(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
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
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-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 40982187
N-(4-chlorophenyl)-2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502633

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-(4-methylphenyl)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-(4-methylphenyl)acetamide (CID 50771662) is 2-[[2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)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-(4-methylphenyl)acetamide is COc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4ccc(C)cc4)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-(4-methylphenyl)acetamide?
The InChIKey is OBOKTWAEUPUSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-13-4-7-15(8-5-13)23-20(28)12-32-22-25-24-21(29)17-11-16(26-27(17)22)14-6-9-18(30-2)19(10-14)31-3/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29).
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-(4-methylphenyl)acetamide?
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 451.51 g/mol, XLogP of 3.14, 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 50771662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).