2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide

C21H20BrN5O3S — CID 135732831

IUPAC2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCCN(C(C)=O)c1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C21H20BrN5O3S/c1-3-27(13(2)28)17-7-5-4-6-16(17)19-20(30)24-21(26-25-19)31-12-18(29)23-15-10-8-14(22)9-11-15/h4-11H,3,12H2,1-2H3,(H,23,29)(H,24,26,30)
InChIKeyPOHFMFCARKZYRD-UHFFFAOYSA-N
MW502.39 g/mol
LogP3.70
Rot. Bonds7

About 2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide

2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 135732831) has the molecular formula C21H20BrN5O3S and a molecular weight of 502.39 g/mol. Its IUPAC name is 2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID135732831
Molecular FormulaC21H20BrN5O3S
Molecular Weight502.39 g/mol
Exact Mass501.05
IUPAC Name2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCCN(C(C)=O)c1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C21H20BrN5O3S/c1-3-27(13(2)28)17-7-5-4-6-16(17)19-20(30)24-21(26-25-19)31-12-18(29)23-15-10-8-14(22)9-11-15/h4-11H,3,12H2,1-2H3,(H,23,29)(H,24,26,30)
InChIKeyPOHFMFCARKZYRD-UHFFFAOYSA-N
XLogP3.70
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135690523
N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969602
N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996901
2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969848
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135996871
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 135969819
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135540707
N-[4-methyl-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
CID 135969698
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969857
2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969591
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135969820

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide (CID 135732831) is 2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide is CCN(C(C)=O)c1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of 2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is POHFMFCARKZYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3S/c1-3-27(13(2)28)17-7-5-4-6-16(17)19-20(30)24-21(26-25-19)31-12-18(29)23-15-10-8-14(22)9-11-15/h4-11H,3,12H2,1-2H3,(H,23,29)(H,24,26,30).
What are the key properties of 2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 502.39 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 135732831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).