2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C24H26N4O2S — CID 140876442

IUPAC2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCCc1ccc(OCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1
InChIInChI=1S/C24H26N4O2S/c1-5-16-6-12-19(13-7-16)30-15-31-23-26-22(25-20-14-21(29)27-28(20)23)17-8-10-18(11-9-17)24(2,3)4/h6-14H,5,15H2,1-4H3,(H,27,29)
InChIKeyMVIZGNWSZUNQBA-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.07
Rot. Bonds6

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

2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 140876442) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID140876442
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCCc1ccc(OCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1
InChIInChI=1S/C24H26N4O2S/c1-5-16-6-12-19(13-7-16)30-15-31-23-26-22(25-20-14-21(29)27-28(20)23)17-8-10-18(11-9-17)24(2,3)4/h6-14H,5,15H2,1-4H3,(H,27,29)
InChIKeyMVIZGNWSZUNQBA-UHFFFAOYSA-N
XLogP5.07
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(4-tert-butylphenyl)-4-pentyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 157442552
4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 20942333
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
2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 161244972
2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 134603529
2-(4-tert-butylphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 46337803
2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 92724234
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 46337952
2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 157442553
(4-methylphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322318

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 140876442) is 2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is CCc1ccc(OCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is MVIZGNWSZUNQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-5-16-6-12-19(13-7-16)30-15-31-23-26-22(25-20-14-21(29)27-28(20)23)17-8-10-18(11-9-17)24(2,3)4/h6-14H,5,15H2,1-4H3,(H,27,29).
What are the key properties of 2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 434.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 140876442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).