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

C12H14F2N4O3S — CID 19093360

IUPACN-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-n2nc(C)n(C(F)F)c2=O)c1
InChIInChI=1S/C12H14F2N4O3S/c1-3-22(20,21)16-9-5-4-6-10(7-9)18-12(19)17(11(13)14)8(2)15-18/h4-7,11,16H,3H2,1-2H3
InChIKeyCAEDNIUHGSCFAA-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.50
Rot. Bonds5

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

N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide (PubChem CID 19093360) has the molecular formula C12H14F2N4O3S and a molecular weight of 332.33 g/mol. Its IUPAC name is N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide
PubChem CID19093360
Molecular FormulaC12H14F2N4O3S
Molecular Weight332.33 g/mol
Exact Mass332.08
IUPAC NameN-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-n2nc(C)n(C(F)F)c2=O)c1
InChIInChI=1S/C12H14F2N4O3S/c1-3-22(20,21)16-9-5-4-6-10(7-9)18-12(19)17(11(13)14)8(2)15-18/h4-7,11,16H,3H2,1-2H3
InChIKeyCAEDNIUHGSCFAA-UHFFFAOYSA-N
XLogP1.50
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.50
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]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide (CID 19093360) is N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(-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]phenyl]ethanesulfonamide?
The InChIKey is CAEDNIUHGSCFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O3S/c1-3-22(20,21)16-9-5-4-6-10(7-9)18-12(19)17(11(13)14)8(2)15-18/h4-7,11,16H,3H2,1-2H3.
What are the key properties of N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide?
N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide has a molecular weight of 332.33 g/mol, XLogP of 1.50, 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]phenyl]ethanesulfonamide is sourced from PubChem (CID 19093360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).