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

C11H8FN5O4S — CID 142031219

IUPACN-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-n2ncc(=O)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C11H8FN5O4S/c1-22(20,21)16-8-3-9(7(12)2-6(8)4-13)17-11(19)15-10(18)5-14-17/h2-3,5,16H,1H3,(H,15,18,19)
InChIKeyUBCOEFGWCPSODG-UHFFFAOYSA-N
MW325.28 g/mol
LogP-0.70
Rot. Bonds3

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

N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide (PubChem CID 142031219) has the molecular formula C11H8FN5O4S and a molecular weight of 325.28 g/mol. Its IUPAC name is N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide
PubChem CID142031219
Molecular FormulaC11H8FN5O4S
Molecular Weight325.28 g/mol
Exact Mass325.03
IUPAC NameN-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-n2ncc(=O)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C11H8FN5O4S/c1-22(20,21)16-8-3-9(7(12)2-6(8)4-13)17-11(19)15-10(18)5-14-17/h2-3,5,16H,1H3,(H,15,18,19)
InChIKeyUBCOEFGWCPSODG-UHFFFAOYSA-N
XLogP-0.70
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide (CID 142031219) is N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide is CS(=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]methanesulfonamide?
The InChIKey is UBCOEFGWCPSODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN5O4S/c1-22(20,21)16-8-3-9(7(12)2-6(8)4-13)17-11(19)15-10(18)5-14-17/h2-3,5,16H,1H3,(H,15,18,19).
What are the key properties of N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide?
N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide has a molecular weight of 325.28 g/mol, XLogP of -0.70, 3 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]methanesulfonamide is sourced from PubChem (CID 142031219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).