N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide

C21H20ClN5O3S — CID 75551646

IUPACN-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1N1C=CN2C(SCC(=O)Nc3ccc(C)cc3Cl)=NNC2C1=O
InChIInChI=1S/C21H20ClN5O3S/c1-13-7-8-15(14(22)11-13)23-18(28)12-31-21-25-24-19-20(29)26(9-10-27(19)21)16-5-3-4-6-17(16)30-2/h3-11,19,24H,12H2,1-2H3,(H,23,28)
InChIKeyPPQFGDURPHZKGU-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.35
Rot. Bonds5

About N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide

N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (PubChem CID 75551646) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
PubChem CID75551646
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1N1C=CN2C(SCC(=O)Nc3ccc(C)cc3Cl)=NNC2C1=O
InChIInChI=1S/C21H20ClN5O3S/c1-13-7-8-15(14(22)11-13)23-18(28)12-31-21-25-24-19-20(29)26(9-10-27(19)21)16-5-3-4-6-17(16)30-2/h3-11,19,24H,12H2,1-2H3,(H,23,28)
InChIKeyPPQFGDURPHZKGU-UHFFFAOYSA-N
XLogP3.35
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-difluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75552071
N-(3-fluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75552183
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30929284
2-[[(2R)-2-benzyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 92725947
N-(2,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151362
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 16804723
N-(2,4-dimethylphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038876
N-(2-chloro-4-methylphenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 134025528
2-[[(3aR,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883552
2-[[(3aR,6aR)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 39883550
N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 74532715
N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111133481

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (CID 75551646) is N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide is COc1ccccc1N1C=CN2C(SCC(=O)Nc3ccc(C)cc3Cl)=NNC2C1=O.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The InChIKey is PPQFGDURPHZKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-13-7-8-15(14(22)11-13)23-18(28)12-31-21-25-24-19-20(29)26(9-10-27(19)21)16-5-3-4-6-17(16)30-2/h3-11,19,24H,12H2,1-2H3,(H,23,28).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide has a molecular weight of 457.94 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 75551646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).