2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C25H26N6O2S — CID 50771832

IUPAC2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)N4CCN(c5ccccc5)CC4)n3n2)cc1
InChIInChI=1S/C25H26N6O2S/c1-2-18-8-10-19(11-9-18)21-16-22-24(33)26-27-25(31(22)28-21)34-17-23(32)30-14-12-29(13-15-30)20-6-4-3-5-7-20/h3-11,16H,2,12-15,17H2,1H3,(H,26,33)
InChIKeyXKYUSXSUQUMQCZ-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.09
Rot. Bonds6

About 2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 50771832) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID50771832
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)N4CCN(c5ccccc5)CC4)n3n2)cc1
InChIInChI=1S/C25H26N6O2S/c1-2-18-8-10-19(11-9-18)21-16-22-24(33)26-27-25(31(22)28-21)34-17-23(32)30-14-12-29(13-15-30)20-6-4-3-5-7-20/h3-11,16H,2,12-15,17H2,1H3,(H,26,33)
InChIKeyXKYUSXSUQUMQCZ-UHFFFAOYSA-N
XLogP3.09
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50772062
N-cyclopentyl-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771831
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
CID 50771589
5-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135938309
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 4694722
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18569104
2-(4-ethylphenyl)-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50926120
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50771608
6-(4-ethylphenyl)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 121050965
3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 24570958

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 50771832) is 2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is CCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)N4CCN(c5ccccc5)CC4)n3n2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is XKYUSXSUQUMQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-2-18-8-10-19(11-9-18)21-16-22-24(33)26-27-25(31(22)28-21)34-17-23(32)30-14-12-29(13-15-30)20-6-4-3-5-7-20/h3-11,16H,2,12-15,17H2,1H3,(H,26,33).
What are the key properties of 2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 474.59 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 50771832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).