[[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate

C13H11F5N4O5S2 — CID 54487435

IUPAC[[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate
SMILESCCn1c(SC(F)F)nn(C(=O)NOS(=O)c2ccccc2OC(F)(F)F)c1=O
InChIInChI=1S/C13H11F5N4O5S2/c1-2-21-11(28-9(14)15)19-22(12(21)24)10(23)20-27-29(25)8-6-4-3-5-7(8)26-13(16,17)18/h3-6,9H,2H2,1H3,(H,20,23)
InChIKeyXTHRKDHBVNEFOD-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.49
Rot. Bonds7

About [[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate

[[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate (PubChem CID 54487435) has the molecular formula C13H11F5N4O5S2 and a molecular weight of 462.38 g/mol. Its IUPAC name is [[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate.

Molecular Properties

Compound Name[[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate
PubChem CID54487435
Molecular FormulaC13H11F5N4O5S2
Molecular Weight462.38 g/mol
Exact Mass462.01
IUPAC Name[[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate
SMILESCCn1c(SC(F)F)nn(C(=O)NOS(=O)c2ccccc2OC(F)(F)F)c1=O
InChIInChI=1S/C13H11F5N4O5S2/c1-2-21-11(28-9(14)15)19-22(12(21)24)10(23)20-27-29(25)8-6-4-3-5-7(8)26-13(16,17)18/h3-6,9H,2H2,1H3,(H,20,23)
InChIKeyXTHRKDHBVNEFOD-UHFFFAOYSA-N
XLogP2.49
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazole-1-carbonyl)amino] 2-(methylamino)benzenesulfinate
CID 59945479
[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate
CID 20707032
1-ethyl-6-oxo-N-[2-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide
CID 121066991
[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
CID 118039984
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 42124831
6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione
CID 24615094
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 43884647
2-(difluoromethylsulfanyl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 55548799
2-[2-(trifluoromethoxy)anilino]butanoic acid
CID 64668144
(2S)-2-amino-N-[2-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119275178
3-[2-(trifluoromethoxy)phenyl]butanamide
CID 50995485
3-amino-2-methyl-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]butanamide;hydrochloride
CID 120502341

Frequently Asked Questions

What is the IUPAC name of [[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate?
The IUPAC name of [[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate (CID 54487435) is [[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate.
What is the SMILES notation for [[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate?
The canonical SMILES for [[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate is CCn1c(SC(F)F)nn(C(=O)NOS(=O)c2ccccc2OC(F)(F)F)c1=O.
What is the InChIKey of [[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate?
The InChIKey is XTHRKDHBVNEFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N4O5S2/c1-2-21-11(28-9(14)15)19-22(12(21)24)10(23)20-27-29(25)8-6-4-3-5-7(8)26-13(16,17)18/h3-6,9H,2H2,1H3,(H,20,23).
What are the key properties of [[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate?
[[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate has a molecular weight of 462.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(difluoromethylsulfanyl)-4-ethyl-5-oxo-1,2,4-triazole-1-carbonyl]amino] 2-(trifluoromethoxy)benzenesulfinate is sourced from PubChem (CID 54487435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).