N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide

C13H11F4N5O3S — CID 11761032

IUPACN-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H11F4N5O3S/c1-3-26(24,25)20-9-5-10(8(14)4-7(9)6-18)22-12(23)21(2)11(19-22)13(15,16)17/h4-5,20H,3H2,1-2H3
InChIKeyCCEZDSHGPDEQMI-UHFFFAOYSA-N
MW393.32 g/mol
LogP1.36
Rot. Bonds4

About N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide

N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide (PubChem CID 11761032) has the molecular formula C13H11F4N5O3S and a molecular weight of 393.32 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide
PubChem CID11761032
Molecular FormulaC13H11F4N5O3S
Molecular Weight393.32 g/mol
Exact Mass393.05
IUPAC NameN-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H11F4N5O3S/c1-3-26(24,25)20-9-5-10(8(14)4-7(9)6-18)22-12(23)21(2)11(19-22)13(15,16)17/h4-5,20H,3H2,1-2H3
InChIKeyCCEZDSHGPDEQMI-UHFFFAOYSA-N
XLogP1.36
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide (CID 11761032) is N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide?
The InChIKey is CCEZDSHGPDEQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N5O3S/c1-3-26(24,25)20-9-5-10(8(14)4-7(9)6-18)22-12(23)21(2)11(19-22)13(15,16)17/h4-5,20H,3H2,1-2H3.
What are the key properties of N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide?
N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide has a molecular weight of 393.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 11761032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).