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

C21H22FN5O4S — CID 74526608

IUPACN-(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
SMILESCOc1ccc(NC(=O)CSC2=NNC(=O)C3CC(c4ccc(F)cc4)NN23)c(OC)c1
InChIInChI=1S/C21H22FN5O4S/c1-30-14-7-8-15(18(9-14)31-2)23-19(28)11-32-21-25-24-20(29)17-10-16(26-27(17)21)12-3-5-13(22)6-4-12/h3-9,16-17,26H,10-11H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyWGAWTGQXUDCSOJ-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.24
Rot. Bonds6

About 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

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 (PubChem CID 74526608) has the molecular formula C21H22FN5O4S and a molecular weight of 459.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID74526608
Molecular FormulaC21H22FN5O4S
Molecular Weight459.50 g/mol
Exact Mass459.14
IUPAC NameN-(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
SMILESCOc1ccc(NC(=O)CSC2=NNC(=O)C3CC(c4ccc(F)cc4)NN23)c(OC)c1
InChIInChI=1S/C21H22FN5O4S/c1-30-14-7-8-15(18(9-14)31-2)23-19(28)11-32-21-25-24-20(29)17-10-16(26-27(17)21)12-3-5-13(22)6-4-12/h3-9,16-17,26H,10-11H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyWGAWTGQXUDCSOJ-UHFFFAOYSA-N
XLogP2.24
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 75118184
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-(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-(2,4-dimethoxyphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893980
N-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2609676
N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)propanamide
CID 27844760
N-(2,4-dimethoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3239306
N-(2,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 18561790
N-(4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893992
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 53038862

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)CSC2=NNC(=O)C3CC(c4ccc(F)cc4)NN23)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is WGAWTGQXUDCSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S/c1-30-14-7-8-15(18(9-14)31-2)23-19(28)11-32-21-25-24-20(29)17-10-16(26-27(17)21)12-3-5-13(22)6-4-12/h3-9,16-17,26H,10-11H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 459.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74526608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).