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

C19H16FN5O3S — CID 135969848

IUPAC2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2F)[nH]c1=O
InChIInChI=1S/C19H16FN5O3S/c1-11(26)21-14-8-4-2-6-12(14)17-18(28)23-19(25-24-17)29-10-16(27)22-15-9-5-3-7-13(15)20/h2-9H,10H2,1H3,(H,21,26)(H,22,27)(H,23,25,28)
InChIKeyJJTGFZRAHIWHQS-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.66
Rot. Bonds6

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

2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 135969848) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID135969848
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2F)[nH]c1=O
InChIInChI=1S/C19H16FN5O3S/c1-11(26)21-14-8-4-2-6-12(14)17-18(28)23-19(25-24-17)29-10-16(27)22-15-9-5-3-7-13(15)20/h2-9H,10H2,1H3,(H,21,26)(H,22,27)(H,23,25,28)
InChIKeyJJTGFZRAHIWHQS-UHFFFAOYSA-N
XLogP2.66
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 135690600
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-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135969820
N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide
CID 135442513
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-(2-methoxyphenyl)acetamide
CID 135690528
N-(2-acetylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 136687745
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 135969819
N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969602
2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969591
N-[2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969606

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 135969848) is 2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2F)[nH]c1=O.
What is the InChIKey of 2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is JJTGFZRAHIWHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c1-11(26)21-14-8-4-2-6-12(14)17-18(28)23-19(25-24-17)29-10-16(27)22-15-9-5-3-7-13(15)20/h2-9H,10H2,1H3,(H,21,26)(H,22,27)(H,23,25,28).
What are the key properties of 2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 413.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 135969848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).