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

C16H11FN4O2S — CID 4511544

IUPAC4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O)c1ccc(F)cc1
InChIInChI=1S/C16H11FN4O2S/c17-10-7-5-9(6-8-10)14(22)18-12-4-2-1-3-11(12)13-15(23)19-16(24)21-20-13/h1-8H,(H,18,22)(H2,19,21,23,24)
InChIKeyXXKZZHYCBBEXNS-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.89
Rot. Bonds3

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

4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide (PubChem CID 4511544) has the molecular formula C16H11FN4O2S and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide
PubChem CID4511544
Molecular FormulaC16H11FN4O2S
Molecular Weight342.36 g/mol
Exact Mass342.06
IUPAC Name4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O)c1ccc(F)cc1
InChIInChI=1S/C16H11FN4O2S/c17-10-7-5-9(6-8-10)14(22)18-12-4-2-1-3-11(12)13-15(23)19-16(24)21-20-13/h1-8H,(H,18,22)(H2,19,21,23,24)
InChIKeyXXKZZHYCBBEXNS-UHFFFAOYSA-N
XLogP2.89
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide (CID 4511544) is 4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide is O=C(Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide?
The InChIKey is XXKZZHYCBBEXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O2S/c17-10-7-5-9(6-8-10)14(22)18-12-4-2-1-3-11(12)13-15(23)19-16(24)21-20-13/h1-8H,(H,18,22)(H2,19,21,23,24).
What are the key properties of 4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide?
4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide has a molecular weight of 342.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 4511544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).