N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide

C12H10FN5O4S — CID 11302204

IUPACN-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2ncc(=O)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C12H10FN5O4S/c1-2-23(21,22)17-9-4-10(8(13)3-7(9)5-14)18-12(20)16-11(19)6-15-18/h3-4,6,17H,2H2,1H3,(H,16,19,20)
InChIKeyHBEHLENTLLRQEY-UHFFFAOYSA-N
MW339.31 g/mol
LogP-0.31
Rot. Bonds4

About N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide

N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide (PubChem CID 11302204) has the molecular formula C12H10FN5O4S and a molecular weight of 339.31 g/mol. Its IUPAC name is N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide
PubChem CID11302204
Molecular FormulaC12H10FN5O4S
Molecular Weight339.31 g/mol
Exact Mass339.04
IUPAC NameN-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2ncc(=O)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C12H10FN5O4S/c1-2-23(21,22)17-9-4-10(8(13)3-7(9)5-14)18-12(20)16-11(19)6-15-18/h3-4,6,17H,2H2,1H3,(H,16,19,20)
InChIKeyHBEHLENTLLRQEY-UHFFFAOYSA-N
XLogP-0.31
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide?
The IUPAC name of N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide (CID 11302204) is N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-n2ncc(=O)[nH]c2=O)c(F)cc1C#N.
What is the InChIKey of N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide?
The InChIKey is HBEHLENTLLRQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O4S/c1-2-23(21,22)17-9-4-10(8(13)3-7(9)5-14)18-12(20)16-11(19)6-15-18/h3-4,6,17H,2H2,1H3,(H,16,19,20).
What are the key properties of N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide?
N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide has a molecular weight of 339.31 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 11302204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).