4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C21H20N4O2S — CID 20942185

IUPAC4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCCc1ccc(OCCSc2nc(-c3ccccc3)nc3cc(=O)[nH]n23)cc1
InChIInChI=1S/C21H20N4O2S/c1-2-15-8-10-17(11-9-15)27-12-13-28-21-23-20(16-6-4-3-5-7-16)22-18-14-19(26)24-25(18)21/h3-11,14H,2,12-13H2,1H3,(H,24,26)
InChIKeyXRFNXOBSRSPETL-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.82
Rot. Bonds7

About 4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 20942185) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID20942185
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCCc1ccc(OCCSc2nc(-c3ccccc3)nc3cc(=O)[nH]n23)cc1
InChIInChI=1S/C21H20N4O2S/c1-2-15-8-10-17(11-9-15)27-12-13-28-21-23-20(16-6-4-3-5-7-16)22-18-14-19(26)24-25(18)21/h3-11,14H,2,12-13H2,1H3,(H,24,26)
InChIKeyXRFNXOBSRSPETL-UHFFFAOYSA-N
XLogP3.82
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 140876442
4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 20942184
4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 20942333
(4-methoxyphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322324
(4-methylphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322318
2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]-N,N-dipropylacetamide
CID 46337717
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-propan-2-ylacetamide
CID 46337962
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-(3-methylbutyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetamide
CID 46337852
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
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
2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
CID 20942291

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 20942185) is 4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is CCc1ccc(OCCSc2nc(-c3ccccc3)nc3cc(=O)[nH]n23)cc1.
What is the InChIKey of 4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is XRFNXOBSRSPETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-2-15-8-10-17(11-9-15)27-12-13-28-21-23-20(16-6-4-3-5-7-16)22-18-14-19(26)24-25(18)21/h3-11,14H,2,12-13H2,1H3,(H,24,26).
What are the key properties of 4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 392.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 20942185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).