2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C13H11F3N4O2S — CID 135398997

IUPAC2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C13H11F3N4O2S/c1-7-11(22)18-12(20-19-7)23-6-10(21)17-9-4-2-3-8(5-9)13(14,15)16/h2-5H,6H2,1H3,(H,17,21)(H,18,20,22)
InChIKeyJUEPEKWFGJWLAD-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.22
Rot. Bonds4

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

2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 135398997) has the molecular formula C13H11F3N4O2S and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID135398997
Molecular FormulaC13H11F3N4O2S
Molecular Weight344.32 g/mol
Exact Mass344.06
IUPAC Name2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C13H11F3N4O2S/c1-7-11(22)18-12(20-19-7)23-6-10(21)17-9-4-2-3-8(5-9)13(14,15)16/h2-5H,6H2,1H3,(H,17,21)(H,18,20,22)
InChIKeyJUEPEKWFGJWLAD-UHFFFAOYSA-N
XLogP2.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419165
2-[(4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 7196632
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7196636
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(4-fluorophenyl)acetamide
CID 7196648
2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 7197225
2-((4-Amino-4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio)-N-(2,4-dimethylphenyl)acetamide
CID 853533
2-(5-Hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-N-phenyl-acetamide
CID 135441944
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135411087
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(4-butylphenyl)acetamide
CID 7196642
2-[(4-hydroxy-5-methyl-6-oxo-1-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135399402
N-(2-fluorophenyl)-2-{4-hydroxy-2-[(3,5,5-trimethyl-2-cyclohexen-1-ylidene)hydrazono]-2,5-dihydro-1,3-thiazol-5-yl}acetamide
CID 135426281
3-{5-Oxo-3-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-4,5-dihydro-1,2,4-triazin-6-yl}propanoic acid
CID 135433191

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 135398997) is 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JUEPEKWFGJWLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2S/c1-7-11(22)18-12(20-19-7)23-6-10(21)17-9-4-2-3-8(5-9)13(14,15)16/h2-5H,6H2,1H3,(H,17,21)(H,18,20,22).
What are the key properties of 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 344.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135398997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).