N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide

C13H12F3N5O3S — CID 22597322

IUPACN-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H12F3N5O3S/c1-3-25(23,24)19-9-5-10(8(14)4-7(9)6-17)21-13(22)20(2)12(18-21)11(15)16/h4-5,11,19H,3H2,1-2H3
InChIKeyZDSPQOSIGIITQW-UHFFFAOYSA-N
MW375.33 g/mol
LogP1.28
Rot. Bonds5

About N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide

N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide (PubChem CID 22597322) has the molecular formula C13H12F3N5O3S and a molecular weight of 375.33 g/mol. Its IUPAC name is N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
PubChem CID22597322
Molecular FormulaC13H12F3N5O3S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC NameN-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H12F3N5O3S/c1-3-25(23,24)19-9-5-10(8(14)4-7(9)6-17)21-13(22)20(2)12(18-21)11(15)16/h4-5,11,19H,3H2,1-2H3
InChIKeyZDSPQOSIGIITQW-UHFFFAOYSA-N
XLogP1.28
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-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-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The IUPAC name of N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide (CID 22597322) is N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The InChIKey is ZDSPQOSIGIITQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3S/c1-3-25(23,24)19-9-5-10(8(14)4-7(9)6-17)21-13(22)20(2)12(18-21)11(15)16/h4-5,11,19H,3H2,1-2H3.
What are the key properties of N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide has a molecular weight of 375.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 22597322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).