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

C13H12F3N5O2S — CID 2049756

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n(N)c1=O
InChIInChI=1S/C13H12F3N5O2S/c1-7-11(23)21(17)12(20-19-7)24-6-10(22)18-9-4-2-3-8(5-9)13(14,15)16/h2-5H,6,17H2,1H3,(H,18,22)
InChIKeyNELCABNNRKLCDL-UHFFFAOYSA-N
MW359.33 g/mol
LogP1.41
Rot. Bonds4

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

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2049756) has the molecular formula C13H12F3N5O2S and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2049756
Molecular FormulaC13H12F3N5O2S
Molecular Weight359.33 g/mol
Exact Mass359.07
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n(N)c1=O
InChIInChI=1S/C13H12F3N5O2S/c1-7-11(23)21(17)12(20-19-7)24-6-10(22)18-9-4-2-3-8(5-9)13(14,15)16/h2-5H,6,17H2,1H3,(H,18,22)
InChIKeyNELCABNNRKLCDL-UHFFFAOYSA-N
XLogP1.41
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2049756) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n(N)c1=O.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NELCABNNRKLCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2S/c1-7-11(23)21(17)12(20-19-7)24-6-10(22)18-9-4-2-3-8(5-9)13(14,15)16/h2-5H,6,17H2,1H3,(H,18,22).
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 359.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2049756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).