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

C20H17F2N5O3S — CID 135969866

IUPAC2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(F)cc(F)c2)[nH]c1=O
InChIInChI=1S/C20H17F2N5O3S/c1-10-3-4-16(23-11(2)28)15(5-10)18-19(30)25-20(27-26-18)31-9-17(29)24-14-7-12(21)6-13(22)8-14/h3-8H,9H2,1-2H3,(H,23,28)(H,24,29)(H,25,27,30)
InChIKeyULWUYDUDUBSJCU-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.11
Rot. Bonds6

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

2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide (PubChem CID 135969866) has the molecular formula C20H17F2N5O3S and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
PubChem CID135969866
Molecular FormulaC20H17F2N5O3S
Molecular Weight445.45 g/mol
Exact Mass445.10
IUPAC Name2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(F)cc(F)c2)[nH]c1=O
InChIInChI=1S/C20H17F2N5O3S/c1-10-3-4-16(23-11(2)28)15(5-10)18-19(30)25-20(27-26-18)31-9-17(29)24-14-7-12(21)6-13(22)8-14/h3-8H,9H2,1-2H3,(H,23,28)(H,24,29)(H,25,27,30)
InChIKeyULWUYDUDUBSJCU-UHFFFAOYSA-N
XLogP3.11
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
CID 135969885
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-[[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-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969848
N-[2-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
CID 135969686
2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969511
N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
CID 135969690
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135690523
N-(2,5-dimethylphenyl)-2-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135877276
2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969591
(2R)-N-(4-fluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 136829317

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide?
The IUPAC name of 2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide (CID 135969866) is 2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide is CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(F)cc(F)c2)[nH]c1=O.
What is the InChIKey of 2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide?
The InChIKey is ULWUYDUDUBSJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3S/c1-10-3-4-16(23-11(2)28)15(5-10)18-19(30)25-20(27-26-18)31-9-17(29)24-14-7-12(21)6-13(22)8-14/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-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide?
2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide has a molecular weight of 445.45 g/mol, XLogP of 3.11, 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-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 135969866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).