N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide

C25H27N5O2S — CID 50771910

IUPACN-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2n[nH]c(=O)c3cc(-c4ccc(CC)cc4)nn23)cc1
InChIInChI=1S/C25H27N5O2S/c1-3-5-6-18-9-13-20(14-10-18)26-23(31)16-33-25-28-27-24(32)22-15-21(29-30(22)25)19-11-7-17(4-2)8-12-19/h7-15H,3-6,16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyUVXGRPUVMYSAAO-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.72
Rot. Bonds9

About N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide

N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide (PubChem CID 50771910) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
PubChem CID50771910
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC NameN-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2n[nH]c(=O)c3cc(-c4ccc(CC)cc4)nn23)cc1
InChIInChI=1S/C25H27N5O2S/c1-3-5-6-18-9-13-20(14-10-18)26-23(31)16-33-25-28-27-24(32)22-15-21(29-30(22)25)19-11-7-17(4-2)8-12-19/h7-15H,3-6,16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyUVXGRPUVMYSAAO-UHFFFAOYSA-N
XLogP4.72
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-2-[[4-oxo-2-(4-propan-2-ylphenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771769
N-(2-ethyl-6-methylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771867
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50771608
N-(4-chlorophenyl)-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771626
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
CID 50771589
N-cyclopentyl-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771831
N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771940
N-(3,4-dimethylphenyl)-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771784
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50771662
N-(4-butylphenyl)-2-[6-(4-ethylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936708
2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50772062
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
CID 50771643

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide (CID 50771910) is N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2n[nH]c(=O)c3cc(-c4ccc(CC)cc4)nn23)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The InChIKey is UVXGRPUVMYSAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-3-5-6-18-9-13-20(14-10-18)26-23(31)16-33-25-28-27-24(32)22-15-21(29-30(22)25)19-11-7-17(4-2)8-12-19/h7-15H,3-6,16H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide has a molecular weight of 461.59 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 50771910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).