4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide

C13H14F3N5O3S2 — CID 15240407

IUPAC4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=O)c(F)cc1C(N)=S
InChIInChI=1S/C13H14F3N5O3S2/c1-3-26(23,24)19-8-5-9(7(14)4-6(8)11(17)25)21-13(22)20(2)12(18-21)10(15)16/h4-5,10,19H,3H2,1-2H3,(H2,17,25)
InChIKeyHSGHOIRJMDFWLO-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.04
Rot. Bonds6

About 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide

4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide (PubChem CID 15240407) has the molecular formula C13H14F3N5O3S2 and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
PubChem CID15240407
Molecular FormulaC13H14F3N5O3S2
Molecular Weight409.42 g/mol
Exact Mass409.05
IUPAC Name4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
SMILESCCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=O)c(F)cc1C(N)=S
InChIInChI=1S/C13H14F3N5O3S2/c1-3-26(23,24)19-8-5-9(7(14)4-6(8)11(17)25)21-13(22)20(2)12(18-21)10(15)16/h4-5,10,19H,3H2,1-2H3,(H2,17,25)
InChIKeyHSGHOIRJMDFWLO-UHFFFAOYSA-N
XLogP1.04
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
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 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The IUPAC name of 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide (CID 15240407) is 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide is CCS(=O)(=O)Nc1cc(-n2nc(C(F)F)n(C)c2=O)c(F)cc1C(N)=S.
What is the InChIKey of 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The InChIKey is HSGHOIRJMDFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O3S2/c1-3-26(23,24)19-8-5-9(7(14)4-6(8)11(17)25)21-13(22)20(2)12(18-21)10(15)16/h4-5,10,19H,3H2,1-2H3,(H2,17,25).
What are the key properties of 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide has a molecular weight of 409.42 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 15240407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).