N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide

C23H26ClN5O4S — CID 75271795

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
SMILESCCc1ccc(C2CC3C(=O)NN=C(SCC(=O)Nc4cc(Cl)c(OC)cc4OC)N3N2)cc1
InChIInChI=1S/C23H26ClN5O4S/c1-4-13-5-7-14(8-6-13)16-10-18-22(31)26-27-23(29(18)28-16)34-12-21(30)25-17-9-15(24)19(32-2)11-20(17)33-3/h5-9,11,16,18,28H,4,10,12H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyYUYDMUYAOZKMAY-UHFFFAOYSA-N
MW504.01 g/mol
LogP3.31
Rot. Bonds7

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide (PubChem CID 75271795) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
PubChem CID75271795
Molecular FormulaC23H26ClN5O4S
Molecular Weight504.01 g/mol
Exact Mass503.14
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
SMILESCCc1ccc(C2CC3C(=O)NN=C(SCC(=O)Nc4cc(Cl)c(OC)cc4OC)N3N2)cc1
InChIInChI=1S/C23H26ClN5O4S/c1-4-13-5-7-14(8-6-13)16-10-18-22(31)26-27-23(29(18)28-16)34-12-21(30)25-17-9-15(24)19(32-2)11-20(17)33-3/h5-9,11,16,18,28H,4,10,12H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyYUYDMUYAOZKMAY-UHFFFAOYSA-N
XLogP3.31
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 74526608
N-[(4-methoxyphenyl)methyl]-2-[[4-oxo-2-(4-propan-2-ylphenyl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 74526405
2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 74526403
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 75118703
N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 23804473
N-(4-chloro-2,5-dimethoxyphenyl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetamide
CID 18225445
N-(5-chloro-2,4-dimethoxyphenyl)-2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]acetamide
CID 55839490
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24567551
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 75118747
2-[2-(4-ethylphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 75583535
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 26260742

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide (CID 75271795) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide is CCc1ccc(C2CC3C(=O)NN=C(SCC(=O)Nc4cc(Cl)c(OC)cc4OC)N3N2)cc1.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The InChIKey is YUYDMUYAOZKMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-4-13-5-7-14(8-6-13)16-10-18-22(31)26-27-23(29(18)28-16)34-12-21(30)25-17-9-15(24)19(32-2)11-20(17)33-3/h5-9,11,16,18,28H,4,10,12H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide has a molecular weight of 504.01 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 75271795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).