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

C12H13F3N4O3S — CID 19093358

IUPACN-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)c(-n2nc(C)n(C(F)F)c2=O)c1
InChIInChI=1S/C12H13F3N4O3S/c1-3-23(21,22)17-8-4-5-9(13)10(6-8)19-12(20)18(11(14)15)7(2)16-19/h4-6,11,17H,3H2,1-2H3
InChIKeyXBOHTYCTOBXUGF-UHFFFAOYSA-N
MW350.32 g/mol
LogP1.64
Rot. Bonds5

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

N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide (PubChem CID 19093358) has the molecular formula C12H13F3N4O3S and a molecular weight of 350.32 g/mol. Its IUPAC name is N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
PubChem CID19093358
Molecular FormulaC12H13F3N4O3S
Molecular Weight350.32 g/mol
Exact Mass350.07
IUPAC NameN-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)c(-n2nc(C)n(C(F)F)c2=O)c1
InChIInChI=1S/C12H13F3N4O3S/c1-3-23(21,22)17-8-4-5-9(13)10(6-8)19-12(20)18(11(14)15)7(2)16-19/h4-6,11,17H,3H2,1-2H3
InChIKeyXBOHTYCTOBXUGF-UHFFFAOYSA-N
XLogP1.64
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The IUPAC name of N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide (CID 19093358) is N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(F)c(-n2nc(C)n(C(F)F)c2=O)c1.
What is the InChIKey of N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The InChIKey is XBOHTYCTOBXUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3S/c1-3-23(21,22)17-8-4-5-9(13)10(6-8)19-12(20)18(11(14)15)7(2)16-19/h4-6,11,17H,3H2,1-2H3.
What are the key properties of N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide has a molecular weight of 350.32 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 19093358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).