2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C12H9F3N4O2S — CID 38997438

IUPAC2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1cn[nH]c(=O)n1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N4O2S/c13-12(14,15)7-1-3-8(4-2-7)17-9(20)6-22-10-5-16-19-11(21)18-10/h1-5H,6H2,(H,17,20)(H,18,19,21)
InChIKeyGPPYAUXUMSKRQK-UHFFFAOYSA-N
MW330.29 g/mol
LogP1.91
Rot. Bonds4

About 2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 38997438) has the molecular formula C12H9F3N4O2S and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID38997438
Molecular FormulaC12H9F3N4O2S
Molecular Weight330.29 g/mol
Exact Mass330.04
IUPAC Name2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1cn[nH]c(=O)n1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N4O2S/c13-12(14,15)7-1-3-8(4-2-7)17-9(20)6-22-10-5-16-19-11(21)18-10/h1-5H,6H2,(H,17,20)(H,18,19,21)
InChIKeyGPPYAUXUMSKRQK-UHFFFAOYSA-N
XLogP1.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 2824729
N-(4-ethylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 31888958
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9346722
2-(2H-triazol-4-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 71296686
N-methyl-2-[4-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]acetamide
CID 134004407
N-cyclohexyl-2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]acetamide
CID 23605473
2-(1,3,4-thiadiazol-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 35987370
2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 136684319
2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 27585979
2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 136683862
2-(6-pyridin-2-ylpyridazin-3-yl)sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20900482
2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16822557

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 38997438) is 2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1cn[nH]c(=O)n1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GPPYAUXUMSKRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2S/c13-12(14,15)7-1-3-8(4-2-7)17-9(20)6-22-10-5-16-19-11(21)18-10/h1-5H,6H2,(H,17,20)(H,18,19,21).
What are the key properties of 2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 330.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 38997438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).