N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide

C14H13F4N5O3S — CID 22597319

IUPACN-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCn1c(C(F)(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H13F4N5O3S/c1-3-22-12(14(16,17)18)20-23(13(22)24)11-6-10(21-27(25,26)4-2)8(7-19)5-9(11)15/h5-6,21H,3-4H2,1-2H3
InChIKeyYGENZTWYWRSFQF-UHFFFAOYSA-N
MW407.35 g/mol
LogP1.85
Rot. Bonds5

About N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide

N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide (PubChem CID 22597319) has the molecular formula C14H13F4N5O3S and a molecular weight of 407.35 g/mol. Its IUPAC name is N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
PubChem CID22597319
Molecular FormulaC14H13F4N5O3S
Molecular Weight407.35 g/mol
Exact Mass407.07
IUPAC NameN-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCn1c(C(F)(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H13F4N5O3S/c1-3-22-12(14(16,17)18)20-23(13(22)24)11-6-10(21-27(25,26)4-2)8(7-19)5-9(11)15/h5-6,21H,3-4H2,1-2H3
InChIKeyYGENZTWYWRSFQF-UHFFFAOYSA-N
XLogP1.85
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The IUPAC name of N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide (CID 22597319) is N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide is CCn1c(C(F)(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C#N)cc2F)c1=O.
What is the InChIKey of N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The InChIKey is YGENZTWYWRSFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N5O3S/c1-3-22-12(14(16,17)18)20-23(13(22)24)11-6-10(21-27(25,26)4-2)8(7-19)5-9(11)15/h5-6,21H,3-4H2,1-2H3.
What are the key properties of N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide has a molecular weight of 407.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-5-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 22597319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).