N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C16H11Cl2F3N4O3S — CID 139986588

IUPACN-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=c1n(Cc2ccccc2NS(=O)(=O)C(F)(F)F)cnn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C16H11Cl2F3N4O3S/c17-11-5-3-6-12(18)14(11)25-15(26)24(9-22-25)8-10-4-1-2-7-13(10)23-29(27,28)16(19,20)21/h1-7,9,23H,8H2
InChIKeyLCHDUXBQWFAUGF-UHFFFAOYSA-N
MW467.26 g/mol
LogP3.65
Rot. Bonds5

About N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 139986588) has the molecular formula C16H11Cl2F3N4O3S and a molecular weight of 467.26 g/mol. Its IUPAC name is N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID139986588
Molecular FormulaC16H11Cl2F3N4O3S
Molecular Weight467.26 g/mol
Exact Mass465.99
IUPAC NameN-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=c1n(Cc2ccccc2NS(=O)(=O)C(F)(F)F)cnn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C16H11Cl2F3N4O3S/c17-11-5-3-6-12(18)14(11)25-15(26)24(9-22-25)8-10-4-1-2-7-13(10)23-29(27,28)16(19,20)21/h1-7,9,23H,8H2
InChIKeyLCHDUXBQWFAUGF-UHFFFAOYSA-N
XLogP3.65
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 139986588) is N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is O=c1n(Cc2ccccc2NS(=O)(=O)C(F)(F)F)cnn1-c1c(Cl)cccc1Cl.
What is the InChIKey of N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is LCHDUXBQWFAUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N4O3S/c17-11-5-3-6-12(18)14(11)25-15(26)24(9-22-25)8-10-4-1-2-7-13(10)23-29(27,28)16(19,20)21/h1-7,9,23H,8H2.
What are the key properties of N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 467.26 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2,6-dichlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 139986588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).