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

C12H9F3N4O3S — CID 717118

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4O3S/c13-12(14,15)6-2-1-3-7(4-6)16-8(20)5-23-10-9(21)17-11(22)19-18-10/h1-4H,5H2,(H,16,20)(H2,17,19,21,22)
InChIKeyGRWFLCDCZSHGRM-UHFFFAOYSA-N
MW346.29 g/mol
LogP1.21
Rot. Bonds4

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 717118) has the molecular formula C12H9F3N4O3S and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID717118
Molecular FormulaC12H9F3N4O3S
Molecular Weight346.29 g/mol
Exact Mass346.03
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4O3S/c13-12(14,15)6-2-1-3-7(4-6)16-8(20)5-23-10-9(21)17-11(22)19-18-10/h1-4H,5H2,(H,16,20)(H2,17,19,21,22)
InChIKeyGRWFLCDCZSHGRM-UHFFFAOYSA-N
XLogP1.21
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 717118) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GRWFLCDCZSHGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3S/c13-12(14,15)6-2-1-3-7(4-6)16-8(20)5-23-10-9(21)17-11(22)19-18-10/h1-4H,5H2,(H,16,20)(H2,17,19,21,22).
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 346.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 717118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).