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

C20H16ClN5O2S — CID 20942292

IUPAC2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[nH]n12
InChIInChI=1S/C20H16ClN5O2S/c1-12-4-2-3-5-15(12)22-18(28)11-29-20-24-19(13-6-8-14(21)9-7-13)23-16-10-17(27)25-26(16)20/h2-10H,11H2,1H3,(H,22,28)(H,25,27)
InChIKeyOFJAKGIVXSGRHJ-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.78
Rot. Bonds5

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

2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 20942292) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID20942292
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC Name2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[nH]n12
InChIInChI=1S/C20H16ClN5O2S/c1-12-4-2-3-5-15(12)22-18(28)11-29-20-24-19(13-6-8-14(21)9-7-13)23-16-10-17(27)25-26(16)20/h2-10H,11H2,1H3,(H,22,28)(H,25,27)
InChIKeyOFJAKGIVXSGRHJ-UHFFFAOYSA-N
XLogP3.78
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
(2,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
CID 46322334
N-(3-methylbutyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetamide
CID 46337852
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7170326
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
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126105462
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126090549
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126096797
N-[(4-chlorophenyl)methyl]-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 46337919
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005540

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 20942292) is 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[nH]n12.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is OFJAKGIVXSGRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c1-12-4-2-3-5-15(12)22-18(28)11-29-20-24-19(13-6-8-14(21)9-7-13)23-16-10-17(27)25-26(16)20/h2-10H,11H2,1H3,(H,22,28)(H,25,27).
What are the key properties of 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 425.90 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 20942292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).