N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide

C16H14FN5O5S — CID 23002997

IUPACN-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide
SMILESC=CC(=O)N(c1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#N)S(=O)(=O)CC
InChIInChI=1S/C16H14FN5O5S/c1-4-14(23)22(28(26,27)5-2)12-7-13(11(17)6-10(12)8-18)21-16(25)20(3)15(24)9-19-21/h4,6-7,9H,1,5H2,2-3H3
InChIKeyBLMZFFVNAXLGRU-UHFFFAOYSA-N
MW407.38 g/mol
LogP-0.19
Rot. Bonds5

About N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide

N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide (PubChem CID 23002997) has the molecular formula C16H14FN5O5S and a molecular weight of 407.38 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide
PubChem CID23002997
Molecular FormulaC16H14FN5O5S
Molecular Weight407.38 g/mol
Exact Mass407.07
IUPAC NameN-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide
SMILESC=CC(=O)N(c1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#N)S(=O)(=O)CC
InChIInChI=1S/C16H14FN5O5S/c1-4-14(23)22(28(26,27)5-2)12-7-13(11(17)6-10(12)8-18)21-16(25)20(3)15(24)9-19-21/h4,6-7,9H,1,5H2,2-3H3
InChIKeyBLMZFFVNAXLGRU-UHFFFAOYSA-N
XLogP-0.19
TPSA135.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide
CID 142900050
2-(4-chloro-2-fluoro-5-propoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 14276995
2,5-difluoro-4-(4-methyl-6-oxopyridazin-1-yl)benzonitrile
CID 22235236
2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
CID 56689118
2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione
CID 100978090
N-[2-cyano-4-fluoro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]-N-ethylsulfonylbutanamide
CID 70005725
2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 21265603
4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile
CID 22235227
N-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-cyano-4-fluorophenyl]-N-methylethanesulfonamide
CID 162576610
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
2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 14277011
N-[2-cyano-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluorophenyl]methanesulfonamide
CID 142031219

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide (CID 23002997) is N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide is C=CC(=O)N(c1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#N)S(=O)(=O)CC.
What is the InChIKey of N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide?
The InChIKey is BLMZFFVNAXLGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O5S/c1-4-14(23)22(28(26,27)5-2)12-7-13(11(17)6-10(12)8-18)21-16(25)20(3)15(24)9-19-21/h4,6-7,9H,1,5H2,2-3H3.
What are the key properties of N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide?
N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide has a molecular weight of 407.38 g/mol, XLogP of -0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylprop-2-enamide is sourced from PubChem (CID 23002997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).