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

C22H17ClN6O2S — CID 46337822

IUPAC2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1nc(-c2cccc(Cl)c2)nc2cc(=O)[nH]n12)c1ccccc1
InChIInChI=1S/C22H17ClN6O2S/c23-16-7-4-6-15(12-16)21-25-18-13-19(30)27-29(18)22(26-21)32-14-20(31)28(11-5-10-24)17-8-2-1-3-9-17/h1-4,6-9,12-13H,5,11,14H2,(H,27,30)
InChIKeyKQIACDFIBHRWJW-UHFFFAOYSA-N
MW464.94 g/mol
LogP3.78
Rot. Bonds7

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

2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide (PubChem CID 46337822) has the molecular formula C22H17ClN6O2S and a molecular weight of 464.94 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
PubChem CID46337822
Molecular FormulaC22H17ClN6O2S
Molecular Weight464.94 g/mol
Exact Mass464.08
IUPAC Name2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1nc(-c2cccc(Cl)c2)nc2cc(=O)[nH]n12)c1ccccc1
InChIInChI=1S/C22H17ClN6O2S/c23-16-7-4-6-15(12-16)21-25-18-13-19(30)27-29(18)22(26-21)32-14-20(31)28(11-5-10-24)17-8-2-1-3-9-17/h1-4,6-9,12-13H,5,11,14H2,(H,27,30)
InChIKeyKQIACDFIBHRWJW-UHFFFAOYSA-N
XLogP3.78
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide with MolForge

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 40568576
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 7661151
2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]-N,N-dipropylacetamide
CID 46337717
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 16510043
2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-phenylacetamide
CID 20942291
2-(3-chlorophenyl)-N-(2-cyanoethyl)-N-phenylacetamide
CID 62504093
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 2361833
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)-N-(2-cyanoethyl)acetamide
CID 7420241
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514056
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
(4-methoxyphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322324

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The IUPAC name of 2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide (CID 46337822) is 2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide is N#CCCN(C(=O)CSc1nc(-c2cccc(Cl)c2)nc2cc(=O)[nH]n12)c1ccccc1.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The InChIKey is KQIACDFIBHRWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O2S/c23-16-7-4-6-15(12-16)21-25-18-13-19(30)27-29(18)22(26-21)32-14-20(31)28(11-5-10-24)17-8-2-1-3-9-17/h1-4,6-9,12-13H,5,11,14H2,(H,27,30).
What are the key properties of 2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide has a molecular weight of 464.94 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide is sourced from PubChem (CID 46337822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).