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

C21H16ClN5O5S — CID 46337941

IUPAC2-[[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
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)nc3cc(=O)[nH]n23)cc1Cl
InChIInChI=1S/C21H16ClN5O5S/c1-30-14-5-3-12(7-13(14)22)23-19(29)9-33-21-25-20(24-17-8-18(28)26-27(17)21)11-2-4-15-16(6-11)32-10-31-15/h2-8H,9-10H2,1H3,(H,23,29)(H,26,28)
InChIKeyXTJVPLGAVVBLDD-UHFFFAOYSA-N
MW485.91 g/mol
LogP3.21
Rot. Bonds6

About 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

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 (PubChem CID 46337941) has the molecular formula C21H16ClN5O5S and a molecular weight of 485.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID46337941
Molecular FormulaC21H16ClN5O5S
Molecular Weight485.91 g/mol
Exact Mass485.06
IUPAC Name2-[[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
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)nc3cc(=O)[nH]n23)cc1Cl
InChIInChI=1S/C21H16ClN5O5S/c1-30-14-5-3-12(7-13(14)22)23-19(29)9-33-21-25-20(24-17-8-18(28)26-27(17)21)11-2-4-15-16(6-11)32-10-31-15/h2-8H,9-10H2,1H3,(H,23,29)(H,26,28)
InChIKeyXTJVPLGAVVBLDD-UHFFFAOYSA-N
XLogP3.21
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 20942609
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 46337958
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CID 92748983
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-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 2641043
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CID 40982698
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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-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51174340
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
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CID 6500161

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)nc3cc(=O)[nH]n23)cc1Cl.
What is the InChIKey of 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?
The InChIKey is XTJVPLGAVVBLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O5S/c1-30-14-5-3-12(7-13(14)22)23-19(29)9-33-21-25-20(24-17-8-18(28)26-27(17)21)11-2-4-15-16(6-11)32-10-31-15/h2-8H,9-10H2,1H3,(H,23,29)(H,26,28).
What are the key properties of 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?
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 has a molecular weight of 485.91 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46337941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).