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

C20H25N5O3S — CID 46337952

IUPAC2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)NCCC(C)C)n3[nH]c(=O)cc3n2)cc1
InChIInChI=1S/C20H25N5O3S/c1-4-28-15-7-5-14(6-8-15)19-22-16-11-17(26)24-25(16)20(23-19)29-12-18(27)21-10-9-13(2)3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,27)(H,24,26)
InChIKeyLANJCOXYRVMQMY-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.74
Rot. Bonds9

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

2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide (PubChem CID 46337952) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide
PubChem CID46337952
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)NCCC(C)C)n3[nH]c(=O)cc3n2)cc1
InChIInChI=1S/C20H25N5O3S/c1-4-28-15-7-5-14(6-8-15)19-22-16-11-17(26)24-25(16)20(23-19)29-12-18(27)21-10-9-13(2)3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,27)(H,24,26)
InChIKeyLANJCOXYRVMQMY-UHFFFAOYSA-N
XLogP2.74
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-propan-2-ylacetamide
CID 46337962
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
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 46337843
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
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
(2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
CID 46322346
(4-methylphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322318
2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 140876442
2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]-N,N-dipropylacetamide
CID 46337717
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
(2,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
CID 46322334

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide (CID 46337952) is 2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide is CCOc1ccc(-c2nc(SCC(=O)NCCC(C)C)n3[nH]c(=O)cc3n2)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The InChIKey is LANJCOXYRVMQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-4-28-15-7-5-14(6-8-15)19-22-16-11-17(26)24-25(16)20(23-19)29-12-18(27)21-10-9-13(2)3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,27)(H,24,26).
What are the key properties of 2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide has a molecular weight of 415.52 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 46337952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).