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

C15H13F4N5O4S — CID 11732828

IUPACN-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]-N-ethylsulfonylacetamide
SMILESCCS(=O)(=O)N(C(C)=O)c1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H13F4N5O4S/c1-4-29(27,28)24(8(2)25)11-6-12(10(16)5-9(11)7-20)23-14(26)22(3)13(21-23)15(17,18)19/h5-6H,4H2,1-3H3
InChIKeyDKVHWFPYPKYCEH-UHFFFAOYSA-N
MW435.36 g/mol
LogP1.30
Rot. Bonds4

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

N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]-N-ethylsulfonylacetamide (PubChem CID 11732828) has the molecular formula C15H13F4N5O4S and a molecular weight of 435.36 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]-N-ethylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]-N-ethylsulfonylacetamide
PubChem CID11732828
Molecular FormulaC15H13F4N5O4S
Molecular Weight435.36 g/mol
Exact Mass435.06
IUPAC NameN-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]-N-ethylsulfonylacetamide
SMILESCCS(=O)(=O)N(C(C)=O)c1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H13F4N5O4S/c1-4-29(27,28)24(8(2)25)11-6-12(10(16)5-9(11)7-20)23-14(26)22(3)13(21-23)15(17,18)19/h5-6H,4H2,1-3H3
InChIKeyDKVHWFPYPKYCEH-UHFFFAOYSA-N
XLogP1.30
TPSA118.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Bencarbazone
CID 11037341
3-(4-cyano-5-ethylsulfonylamino-2-fluorophenyl)-1-methyl-6-trifluoromethyl-2,4(1H,3H)-pyrimidinedione
CID 11091077
N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide
CID 11236155
N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]ethanesulfonamide
CID 11302204
N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide
CID 11484980
N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanesulfonamide
CID 11761032
N-[2-cyano-4-fluoro-5-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenyl]ethanesulfonamide
CID 12040823
N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]ethanesulfonamide
CID 12040824
N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-prop-2-ynylethanesulfonamide
CID 12040825
N-[5-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-cyano-4-fluorophenyl]-N-ethylsulfonylacetamide
CID 12040826
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide
CID 15240356
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide
CID 15240362

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]-N-ethylsulfonylacetamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]-N-ethylsulfonylacetamide (CID 11732828) is N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]-N-ethylsulfonylacetamide.
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]-N-ethylsulfonylacetamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]-N-ethylsulfonylacetamide is CCS(=O)(=O)N(C(C)=O)c1cc(-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]-N-ethylsulfonylacetamide?
The InChIKey is DKVHWFPYPKYCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N5O4S/c1-4-29(27,28)24(8(2)25)11-6-12(10(16)5-9(11)7-20)23-14(26)22(3)13(21-23)15(17,18)19/h5-6H,4H2,1-3H3.
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]-N-ethylsulfonylacetamide?
N-[2-cyano-4-fluoro-5-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]-N-ethylsulfonylacetamide has a molecular weight of 435.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]-N-ethylsulfonylacetamide is sourced from PubChem (CID 11732828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).