(2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate

C22H20N4O4S — CID 46322346

IUPAC(2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nc(SCC(=O)Oc3cc(C)ccc3C)n3[nH]c(=O)cc3n2)cc1
InChIInChI=1S/C22H20N4O4S/c1-13-4-5-14(2)17(10-13)30-20(28)12-31-22-24-21(15-6-8-16(29-3)9-7-15)23-18-11-19(27)25-26(18)22/h4-11H,12H2,1-3H3,(H,25,27)
InChIKeyONHSGQRKPSPRSL-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.41
Rot. Bonds6

About (2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate

(2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate (PubChem CID 46322346) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
PubChem CID46322346
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name(2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nc(SCC(=O)Oc3cc(C)ccc3C)n3[nH]c(=O)cc3n2)cc1
InChIInChI=1S/C22H20N4O4S/c1-13-4-5-14(2)17(10-13)30-20(28)12-31-22-24-21(15-6-8-16(29-3)9-7-15)23-18-11-19(27)25-26(18)22/h4-11H,12H2,1-3H3,(H,25,27)
InChIKeyONHSGQRKPSPRSL-UHFFFAOYSA-N
XLogP3.41
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
CID 46322334
(4-methylphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322318
(4-methoxyphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322324
(3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
CID 46322332
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-chloro-2-methylphenyl)-2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 20942594
4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 20942184
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-(3-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
CID 20942398
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
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

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate?
The IUPAC name of (2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate (CID 46322346) is (2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate.
What is the SMILES notation for (2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate?
The canonical SMILES for (2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate is COc1ccc(-c2nc(SCC(=O)Oc3cc(C)ccc3C)n3[nH]c(=O)cc3n2)cc1.
What is the InChIKey of (2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate?
The InChIKey is ONHSGQRKPSPRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-4-5-14(2)17(10-13)30-20(28)12-31-22-24-21(15-6-8-16(29-3)9-7-15)23-18-11-19(27)25-26(18)22/h4-11H,12H2,1-3H3,(H,25,27).
What are the key properties of (2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate?
(2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate has a molecular weight of 436.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate is sourced from PubChem (CID 46322346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).