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

C21H20N4O3S — CID 20942184

IUPAC4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCOc1cc(C)ccc1OCCSc1nc(-c2ccccc2)nc2cc(=O)[nH]n12
InChIInChI=1S/C21H20N4O3S/c1-14-8-9-16(17(12-14)27-2)28-10-11-29-21-23-20(15-6-4-3-5-7-15)22-18-13-19(26)24-25(18)21/h3-9,12-13H,10-11H2,1-2H3,(H,24,26)
InChIKeyDASXGXMXEIEQIB-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.57
Rot. Bonds7

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

4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 20942184) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID20942184
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCOc1cc(C)ccc1OCCSc1nc(-c2ccccc2)nc2cc(=O)[nH]n12
InChIInChI=1S/C21H20N4O3S/c1-14-8-9-16(17(12-14)27-2)28-10-11-29-21-23-20(15-6-4-3-5-7-15)22-18-13-19(26)24-25(18)21/h3-9,12-13H,10-11H2,1-2H3,(H,24,26)
InChIKeyDASXGXMXEIEQIB-UHFFFAOYSA-N
XLogP3.57
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 20942185
(2,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
CID 46322334
2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]-N,N-dipropylacetamide
CID 46337717
N-(3-methylbutyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetamide
CID 46337852
1-[4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]phenyl]ethanone
CID 94780517
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 20942573
4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547357
6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 139363751
2-[[2-(1,3-benzodioxol-5-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 46337941
(4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6084787
7-methyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 721644

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 20942184) is 4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is COc1cc(C)ccc1OCCSc1nc(-c2ccccc2)nc2cc(=O)[nH]n12.
What is the InChIKey of 4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is DASXGXMXEIEQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-8-9-16(17(12-14)27-2)28-10-11-29-21-23-20(15-6-4-3-5-7-15)22-18-13-19(26)24-25(18)21/h3-9,12-13H,10-11H2,1-2H3,(H,24,26).
What are the key properties of 4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 408.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 20942184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).