6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide

C8H8F3N3O2S — CID 47038195

IUPAC6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide
SMILESO=C(NCCSC(F)(F)F)c1ccc(=O)[nH]n1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)17-4-3-12-7(16)5-1-2-6(15)14-13-5/h1-2H,3-4H2,(H,12,16)(H,14,15)
InChIKeyWXFPUWYBTDUTBN-UHFFFAOYSA-N
MW267.23 g/mol
LogP0.75
Rot. Bonds4

About 6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide

6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide (PubChem CID 47038195) has the molecular formula C8H8F3N3O2S and a molecular weight of 267.23 g/mol. Its IUPAC name is 6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide
PubChem CID47038195
Molecular FormulaC8H8F3N3O2S
Molecular Weight267.23 g/mol
Exact Mass267.03
IUPAC Name6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide
SMILESO=C(NCCSC(F)(F)F)c1ccc(=O)[nH]n1
InChIInChI=1S/C8H8F3N3O2S/c9-8(10,11)17-4-3-12-7(16)5-1-2-6(15)14-13-5/h1-2H,3-4H2,(H,12,16)(H,14,15)
InChIKeyWXFPUWYBTDUTBN-UHFFFAOYSA-N
XLogP0.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide?
The IUPAC name of 6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide (CID 47038195) is 6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide?
The canonical SMILES for 6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide is O=C(NCCSC(F)(F)F)c1ccc(=O)[nH]n1.
What is the InChIKey of 6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide?
The InChIKey is WXFPUWYBTDUTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2S/c9-8(10,11)17-4-3-12-7(16)5-1-2-6(15)14-13-5/h1-2H,3-4H2,(H,12,16)(H,14,15).
What are the key properties of 6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide?
6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide has a molecular weight of 267.23 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 47038195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).