N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide

C11H10FN5O3S2 — CID 22713131

IUPACN-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide
SMILESCn1[nH]c(=O)n(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=S
InChIInChI=1S/C11H10FN5O3S2/c1-16-11(21)17(10(18)14-16)9-4-8(15-22(2,19)20)6(5-13)3-7(9)12/h3-4,15H,1-2H3,(H,14,18)
InChIKeyILEUPZFKVWFTNU-UHFFFAOYSA-N
MW343.37 g/mol
LogP0.62
Rot. Bonds3

About N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide

N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide (PubChem CID 22713131) has the molecular formula C11H10FN5O3S2 and a molecular weight of 343.37 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide
PubChem CID22713131
Molecular FormulaC11H10FN5O3S2
Molecular Weight343.37 g/mol
Exact Mass343.02
IUPAC NameN-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide
SMILESCn1[nH]c(=O)n(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=S
InChIInChI=1S/C11H10FN5O3S2/c1-16-11(21)17(10(18)14-16)9-4-8(15-22(2,19)20)6(5-13)3-7(9)12/h3-4,15H,1-2H3,(H,14,18)
InChIKeyILEUPZFKVWFTNU-UHFFFAOYSA-N
XLogP0.62
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide (CID 22713131) is N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide is Cn1[nH]c(=O)n(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=S.
What is the InChIKey of N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide?
The InChIKey is ILEUPZFKVWFTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O3S2/c1-16-11(21)17(10(18)14-16)9-4-8(15-22(2,19)20)6(5-13)3-7(9)12/h3-4,15H,1-2H3,(H,14,18).
What are the key properties of N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide?
N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide has a molecular weight of 343.37 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-5-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 22713131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).