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

C21H17ClN4O3S — CID 46322332

IUPAC(3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
SMILESCc1cc(C)cc(OC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3cc(=O)[nH]n23)c1
InChIInChI=1S/C21H17ClN4O3S/c1-12-7-13(2)9-16(8-12)29-19(28)11-30-21-24-20(14-3-5-15(22)6-4-14)23-17-10-18(27)25-26(17)21/h3-10H,11H2,1-2H3,(H,25,27)
InChIKeyICOJUKKXVOEAAA-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.05
Rot. Bonds5

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

(3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate (PubChem CID 46322332) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
PubChem CID46322332
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name(3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
SMILESCc1cc(C)cc(OC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3cc(=O)[nH]n23)c1
InChIInChI=1S/C21H17ClN4O3S/c1-12-7-13(2)9-16(8-12)29-19(28)11-30-21-24-20(14-3-5-15(22)6-4-14)23-17-10-18(27)25-26(17)21/h3-10H,11H2,1-2H3,(H,25,27)
InChIKeyICOJUKKXVOEAAA-UHFFFAOYSA-N
XLogP4.05
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
(2,5-dimethylphenyl) 2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
CID 46322346
(4-methoxyphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322324
2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 20942292
2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
CID 20942291
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
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
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-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]-N,N-dipropylacetamide
CID 46337717
4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 20942184

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate?
The IUPAC name of (3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate (CID 46322332) is (3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate?
The canonical SMILES for (3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate is Cc1cc(C)cc(OC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3cc(=O)[nH]n23)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate?
The InChIKey is ICOJUKKXVOEAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-12-7-13(2)9-16(8-12)29-19(28)11-30-21-24-20(14-3-5-15(22)6-4-14)23-17-10-18(27)25-26(17)21/h3-10H,11H2,1-2H3,(H,25,27).
What are the key properties of (3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate?
(3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate has a molecular weight of 440.91 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate is sourced from PubChem (CID 46322332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).