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

C14H16F3N5O3S2 — CID 15240412

IUPAC4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
SMILESCCn1c(C(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C(N)=S)cc2F)c1=O
InChIInChI=1S/C14H16F3N5O3S2/c1-3-21-13(11(16)17)19-22(14(21)23)10-6-9(20-27(24,25)4-2)7(12(18)26)5-8(10)15/h5-6,11,20H,3-4H2,1-2H3,(H2,18,26)
InChIKeyFIWPWXABAVQANQ-UHFFFAOYSA-N
MW423.44 g/mol
LogP1.53
Rot. Bonds7

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

4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide (PubChem CID 15240412) has the molecular formula C14H16F3N5O3S2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
PubChem CID15240412
Molecular FormulaC14H16F3N5O3S2
Molecular Weight423.44 g/mol
Exact Mass423.06
IUPAC Name4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide
SMILESCCn1c(C(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C(N)=S)cc2F)c1=O
InChIInChI=1S/C14H16F3N5O3S2/c1-3-21-13(11(16)17)19-22(14(21)23)10-6-9(20-27(24,25)4-2)7(12(18)26)5-8(10)15/h5-6,11,20H,3-4H2,1-2H3,(H2,18,26)
InChIKeyFIWPWXABAVQANQ-UHFFFAOYSA-N
XLogP1.53
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 51.53
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-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The IUPAC name of 4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide (CID 15240412) is 4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide is CCn1c(C(F)F)nn(-c2cc(NS(=O)(=O)CC)c(C(N)=S)cc2F)c1=O.
What is the InChIKey of 4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
The InChIKey is FIWPWXABAVQANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3S2/c1-3-21-13(11(16)17)19-22(14(21)23)10-6-9(20-27(24,25)4-2)7(12(18)26)5-8(10)15/h5-6,11,20H,3-4H2,1-2H3,(H2,18,26).
What are the key properties of 4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide?
4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide has a molecular weight of 423.44 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(ethylsulfonylamino)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 15240412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).