N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide

C21H22N4O3S — CID 135561335

IUPACN-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-14-4-8-16(9-5-14)22-19(26)13-29-21-23-20(27)18(24-25-21)12-15-6-10-17(28-2)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyXCLFAPRJRMJWCL-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.06
Rot. Bonds8

About N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (PubChem CID 135561335) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
PubChem CID135561335
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-14-4-8-16(9-5-14)22-19(26)13-29-21-23-20(27)18(24-25-21)12-15-6-10-17(28-2)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,25,27)
InChIKeyXCLFAPRJRMJWCL-UHFFFAOYSA-N
XLogP3.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760293
N-(4-ethoxyphenyl)-2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135844786
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 135686517
N-[4-(difluoromethoxy)phenyl]-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760317
N-(2,3-dimethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135686543
2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1073988
N-(4-fluorophenyl)-2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135889610
2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 136687912
2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135858547
N-(5-chloro-2-methoxyphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760301
6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373
3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135760282

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (CID 135561335) is N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The InChIKey is XCLFAPRJRMJWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-14-4-8-16(9-5-14)22-19(26)13-29-21-23-20(27)18(24-25-21)12-15-6-10-17(28-2)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,25,27).
What are the key properties of N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135561335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).