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

C13H12F3N5O2S2 — CID 15240399

IUPACN-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=S)c(F)cc1C#N
InChIInChI=1S/C13H12F3N5O2S2/c1-3-25(22,23)19-9-5-10(8(14)4-7(9)6-17)21-13(24)20(2)12(18-21)11(15)16/h4-5,11,19H,3H2,1-2H3
InChIKeyIQBPDZOBEFUPFX-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.65
Rot. Bonds5

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

N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide (PubChem CID 15240399) has the molecular formula C13H12F3N5O2S2 and a molecular weight of 391.40 g/mol. Its IUPAC name is N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
PubChem CID15240399
Molecular FormulaC13H12F3N5O2S2
Molecular Weight391.40 g/mol
Exact Mass391.04
IUPAC NameN-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=S)c(F)cc1C#N
InChIInChI=1S/C13H12F3N5O2S2/c1-3-25(22,23)19-9-5-10(8(14)4-7(9)6-17)21-13(24)20(2)12(18-21)11(15)16/h4-5,11,19H,3H2,1-2H3
InChIKeyIQBPDZOBEFUPFX-UHFFFAOYSA-N
XLogP2.65
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The IUPAC name of N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide (CID 15240399) is N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=S)c(F)cc1C#N.
What is the InChIKey of N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
The InChIKey is IQBPDZOBEFUPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2S2/c1-3-25(22,23)19-9-5-10(8(14)4-7(9)6-17)21-13(24)20(2)12(18-21)11(15)16/h4-5,11,19H,3H2,1-2H3.
What are the key properties of N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide?
N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide has a molecular weight of 391.40 g/mol, XLogP of 2.65, 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-[3-(difluoromethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 15240399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).