2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide

C20H17ClFN5O3S — CID 135969791

IUPAC2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C20H17ClFN5O3S/c1-10-4-3-5-13(17(10)23-11(2)28)18-19(30)25-20(27-26-18)31-9-16(29)24-12-6-7-15(22)14(21)8-12/h3-8H,9H2,1-2H3,(H,23,28)(H,24,29)(H,25,27,30)
InChIKeyAULRMFIRHLXKBH-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.62
Rot. Bonds6

About 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide

2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 135969791) has the molecular formula C20H17ClFN5O3S and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID135969791
Molecular FormulaC20H17ClFN5O3S
Molecular Weight461.91 g/mol
Exact Mass461.07
IUPAC Name2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C20H17ClFN5O3S/c1-10-4-3-5-13(17(10)23-11(2)28)18-19(30)25-20(27-26-18)31-9-16(29)24-12-6-7-15(22)14(21)8-12/h3-8H,9H2,1-2H3,(H,23,28)(H,24,29)(H,25,27,30)
InChIKeyAULRMFIRHLXKBH-UHFFFAOYSA-N
XLogP3.62
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135969820
2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969511
2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969848
N-(3-acetamidophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135490028
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969857
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 135690601
2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 135969530
2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
CID 135969866
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135690523
(2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136702343
N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996901

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 135969791) is 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is AULRMFIRHLXKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3S/c1-10-4-3-5-13(17(10)23-11(2)28)18-19(30)25-20(27-26-18)31-9-16(29)24-12-6-7-15(22)14(21)8-12/h3-8H,9H2,1-2H3,(H,23,28)(H,24,29)(H,25,27,30).
What are the key properties of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 461.91 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 135969791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).