2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C20H23N5O2S — CID 50772062

IUPAC2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)N4CCCCC4)n3n2)cc1
InChIInChI=1S/C20H23N5O2S/c1-2-14-6-8-15(9-7-14)16-12-17-19(27)21-22-20(25(17)23-16)28-13-18(26)24-10-4-3-5-11-24/h6-9,12H,2-5,10-11,13H2,1H3,(H,21,27)
InChIKeyZIDXVQKAVDFYOO-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.75
Rot. Bonds5

About 2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 50772062) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID50772062
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)N4CCCCC4)n3n2)cc1
InChIInChI=1S/C20H23N5O2S/c1-2-14-6-8-15(9-7-14)16-12-17-19(27)21-22-20(25(17)23-16)28-13-18(26)24-10-4-3-5-11-24/h6-9,12H,2-5,10-11,13H2,1H3,(H,21,27)
InChIKeyZIDXVQKAVDFYOO-UHFFFAOYSA-N
XLogP2.75
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50771832
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-cyclopentyl-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771831
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-(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-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786781
7-benzylsulfanyl-2-(4-ethoxyphenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786576
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
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7531645
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-(4-ethylphenyl)-7-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 22513303

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 50772062) is 2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is CCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)N4CCCCC4)n3n2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is ZIDXVQKAVDFYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-2-14-6-8-15(9-7-14)16-12-17-19(27)21-22-20(25(17)23-16)28-13-18(26)24-10-4-3-5-11-24/h6-9,12H,2-5,10-11,13H2,1H3,(H,21,27).
What are the key properties of 2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 397.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 50772062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).