2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone

C11H5F3N4OS — CID 3000333

IUPAC2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone
SMILESO=C(n1c2ccccc2c2n[nH]c(=S)nc21)C(F)(F)F
InChIInChI=1S/C11H5F3N4OS/c12-11(13,14)9(19)18-6-4-2-1-3-5(6)7-8(18)15-10(20)17-16-7/h1-4H,(H,15,17,20)
InChIKeyAGSZBVGKWLFZNG-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.84
Rot. Bonds

About 2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone

2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone (PubChem CID 3000333) has the molecular formula C11H5F3N4OS and a molecular weight of 298.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone
PubChem CID3000333
Molecular FormulaC11H5F3N4OS
Molecular Weight298.25 g/mol
Exact Mass298.01
IUPAC Name2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone
SMILESO=C(n1c2ccccc2c2n[nH]c(=S)nc21)C(F)(F)F
InChIInChI=1S/C11H5F3N4OS/c12-11(13,14)9(19)18-6-4-2-1-3-5(6)7-8(18)15-10(20)17-16-7/h1-4H,(H,15,17,20)
InChIKeyAGSZBVGKWLFZNG-UHFFFAOYSA-N
XLogP2.84
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone with MolForge

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Related Compounds

3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid
CID 685919
5-Methyl-5H-as-triazino(5,6-b)indole-3-thiol
CID 685094
5H-[1,2,4]Triazino[5,6-b]indole-3-thiol
CID 135403808
8-Fluoro-5-phenethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 941673
5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ol
CID 776913
5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 685093
2,5-Dihydro-5-(2-phenylethyl)-3H-1,2,4-triazino[5,6-b]indole-3-thione
CID 700555
9-(2-Diethylamino-ethyl)-9H-1,3,4,9-tetraaza-fluorene-2-thiol
CID 937851
5-ethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 752131
5-benzyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 695347
2,5-Dihydro-5-propyl-3H-1,2,4-triazino[5,6-b]indole-3-thione
CID 694569
8-fluoro-5-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 943974

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone (CID 3000333) is 2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone is O=C(n1c2ccccc2c2n[nH]c(=S)nc21)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone?
The InChIKey is AGSZBVGKWLFZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4OS/c12-11(13,14)9(19)18-6-4-2-1-3-5(6)7-8(18)15-10(20)17-16-7/h1-4H,(H,15,17,20).
What are the key properties of 2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone?
2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone has a molecular weight of 298.25 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanone is sourced from PubChem (CID 3000333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).