2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide

C11H7F3N4O2S — CID 3000331

IUPAC2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESO=C(Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C11H7F3N4O2S/c12-11(13,14)9(20)15-6-4-2-1-3-5(6)7-8(19)16-10(21)18-17-7/h1-4H,(H,15,20)(H2,16,18,19,21)
InChIKeyOZQNVCWAOORAGI-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.00
Rot. Bonds2

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

2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide (PubChem CID 3000331) has the molecular formula C11H7F3N4O2S and a molecular weight of 316.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide
PubChem CID3000331
Molecular FormulaC11H7F3N4O2S
Molecular Weight316.26 g/mol
Exact Mass316.02
IUPAC Name2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESO=C(Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C11H7F3N4O2S/c12-11(13,14)9(20)15-6-4-2-1-3-5(6)7-8(19)16-10(21)18-17-7/h1-4H,(H,15,20)(H2,16,18,19,21)
InChIKeyOZQNVCWAOORAGI-UHFFFAOYSA-N
XLogP2.00
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,4-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)phenyl]-2,2,2-trifluoroacetamide
CID 360750
N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide
CID 118731001
N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide
CID 118731012
3-[(3-amino-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]-1,3-dihydro-2H-indol-2-one
CID 135512387
6-(2-Aminophenyl)-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 713886
2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-thioxo-1,2,4-triazin-6-yl]phenyl]acetamide
CID 3001564
2,4-Di(hydroxymethyl)-3-thioxo-6-(2-trifluoroacetylaminophenyl)-1,2,4-triazine-5(2H,4H)one
CID 360751
Acetamide, N-(2-(2,4-bis((ethenylamino)thioxomethyl)-2,3,4,5-tetrahydro-5-oxo-3-thioxo-1,2,4-triazin-6-yl)phenyl)-2,2,2-trifluoro-
CID 3000332
6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 171347228
6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 171356633
6-(2-amino-5-fluorophenyl)-3-(4-fluoroanilino)-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 171357876
N-[2-[2-(2-carbamothioylhydrazinyl)-1,1-difluoro-2-oxoethyl]phenyl]acetamide
CID 139221812

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide (CID 3000331) is 2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide is O=C(Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide?
The InChIKey is OZQNVCWAOORAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O2S/c12-11(13,14)9(20)15-6-4-2-1-3-5(6)7-8(19)16-10(21)18-17-7/h1-4H,(H,15,20)(H2,16,18,19,21).
What are the key properties of 2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide?
2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide has a molecular weight of 316.26 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 3000331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).