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

C21H19N5O4S — CID 50771643

IUPAC2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4ccccc4)n3n2)cc1OC
InChIInChI=1S/C21H19N5O4S/c1-29-17-9-8-13(10-18(17)30-2)15-11-16-20(28)23-24-21(26(16)25-15)31-12-19(27)22-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyRLVJFWKYTNWFOG-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.83
Rot. Bonds7

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

2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide (PubChem CID 50771643) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 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-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
PubChem CID50771643
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4ccccc4)n3n2)cc1OC
InChIInChI=1S/C21H19N5O4S/c1-29-17-9-8-13(10-18(17)30-2)15-11-16-20(28)23-24-21(26(16)25-15)31-12-19(27)22-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyRLVJFWKYTNWFOG-UHFFFAOYSA-N
XLogP2.83
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.83
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-(4-methylphenyl)acetamide
CID 50771662
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
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
CID 50771589
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
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50771608
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
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
N-(3,5-dimethoxyphenyl)-2-(4-oxo-2-phenyl-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl)acetamide
CID 56685675
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 40982187

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-phenylacetamide?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide (CID 50771643) is 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide.
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-phenylacetamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide is COc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4ccccc4)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-phenylacetamide?
The InChIKey is RLVJFWKYTNWFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-29-17-9-8-13(10-18(17)30-2)15-11-16-20(28)23-24-21(26(16)25-15)31-12-19(27)22-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,27)(H,23,28).
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-phenylacetamide?
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 437.48 g/mol, XLogP of 2.83, 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-phenylacetamide is sourced from PubChem (CID 50771643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).