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

C12H10F3N5O2S — CID 7196794

IUPAC2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESNn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nncc1=O
InChIInChI=1S/C12H10F3N5O2S/c13-12(14,15)7-3-1-2-4-8(7)18-9(21)6-23-11-19-17-5-10(22)20(11)16/h1-5H,6,16H2,(H,18,21)
InChIKeyLTEDRFKVPALGBS-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.10
Rot. Bonds4

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

2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 7196794) has the molecular formula C12H10F3N5O2S and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID7196794
Molecular FormulaC12H10F3N5O2S
Molecular Weight345.31 g/mol
Exact Mass345.05
IUPAC Name2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESNn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nncc1=O
InChIInChI=1S/C12H10F3N5O2S/c13-12(14,15)7-3-1-2-4-8(7)18-9(21)6-23-11-19-17-5-10(22)20(11)16/h1-5H,6,16H2,(H,18,21)
InChIKeyLTEDRFKVPALGBS-UHFFFAOYSA-N
XLogP1.10
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 7196794) is 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Nn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nncc1=O.
What is the InChIKey of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LTEDRFKVPALGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O2S/c13-12(14,15)7-3-1-2-4-8(7)18-9(21)6-23-11-19-17-5-10(22)20(11)16/h1-5H,6,16H2,(H,18,21).
What are the key properties of 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 345.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 7196794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).