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

C14H15F4N5O3S2 — CID 15240402

IUPAC4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
SMILESCCn1c(C(F)(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C(N)=S)cc2F)c1=O
InChIInChI=1S/C14H15F4N5O3S2/c1-3-22-12(14(16,17)18)20-23(13(22)24)10-6-9(21-28(25,26)4-2)7(11(19)27)5-8(10)15/h5-6,21H,3-4H2,1-2H3,(H2,19,27)
InChIKeyDAIPOYMXNWHXES-UHFFFAOYSA-N
MW441.43 g/mol
LogP1.61
Rot. Bonds6

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

4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide (PubChem CID 15240402) has the molecular formula C14H15F4N5O3S2 and a molecular weight of 441.43 g/mol. Its IUPAC name is 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
PubChem CID15240402
Molecular FormulaC14H15F4N5O3S2
Molecular Weight441.43 g/mol
Exact Mass441.06
IUPAC Name4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
SMILESCCn1c(C(F)(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C(N)=S)cc2F)c1=O
InChIInChI=1S/C14H15F4N5O3S2/c1-3-22-12(14(16,17)18)20-23(13(22)24)10-6-9(21-28(25,26)4-2)7(11(19)27)5-8(10)15/h5-6,21H,3-4H2,1-2H3,(H2,19,27)
InChIKeyDAIPOYMXNWHXES-UHFFFAOYSA-N
XLogP1.61
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 51.61
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-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The IUPAC name of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide (CID 15240402) is 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide is CCn1c(C(F)(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C(N)=S)cc2F)c1=O.
What is the InChIKey of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The InChIKey is DAIPOYMXNWHXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N5O3S2/c1-3-22-12(14(16,17)18)20-23(13(22)24)10-6-9(21-28(25,26)4-2)7(11(19)27)5-8(10)15/h5-6,21H,3-4H2,1-2H3,(H2,19,27).
What are the key properties of 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide has a molecular weight of 441.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 15240402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).