N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide

C15H13F3N4O3S — CID 113042948

IUPACN-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide
SMILESO=C(Nc1ccc(NC2CCS(=O)(=O)C2)nn1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H13F3N4O3S/c16-10-2-1-9(13(17)14(10)18)15(23)20-12-4-3-11(21-22-12)19-8-5-6-26(24,25)7-8/h1-4,8H,5-7H2,(H,19,21)(H,20,22,23)
InChIKeyBEMZNTIHXRAJTC-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.75
Rot. Bonds4

About N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide

N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide (PubChem CID 113042948) has the molecular formula C15H13F3N4O3S and a molecular weight of 386.36 g/mol. Its IUPAC name is N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide
PubChem CID113042948
Molecular FormulaC15H13F3N4O3S
Molecular Weight386.36 g/mol
Exact Mass386.07
IUPAC NameN-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide
SMILESO=C(Nc1ccc(NC2CCS(=O)(=O)C2)nn1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H13F3N4O3S/c16-10-2-1-9(13(17)14(10)18)15(23)20-12-4-3-11(21-22-12)19-8-5-6-26(24,25)7-8/h1-4,8H,5-7H2,(H,19,21)(H,20,22,23)
InChIKeyBEMZNTIHXRAJTC-UHFFFAOYSA-N
XLogP1.75
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]benzamide
CID 113042939
N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]cyclopropanecarboxamide
CID 113042905
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3,4-difluorobenzamide
CID 113028644
N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2-phenoxyacetamide
CID 113042936
N-[6-(cyclopropylamino)pyridazin-3-yl]-2-fluorobenzamide
CID 113038054
N-(5-chloro-2-methoxyphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridazine-3-carboxamide
CID 109122802
2,3,4-trifluoro-N-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]benzamide
CID 113039235
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112954949
N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2-(3-methylphenyl)acetamide
CID 113042952
N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 113042946
6-(3,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 109122922
N-[2-(4-chlorophenyl)ethyl]-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159261

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide (CID 113042948) is N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide is O=C(Nc1ccc(NC2CCS(=O)(=O)C2)nn1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide?
The InChIKey is BEMZNTIHXRAJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3S/c16-10-2-1-9(13(17)14(10)18)15(23)20-12-4-3-11(21-22-12)19-8-5-6-26(24,25)7-8/h1-4,8H,5-7H2,(H,19,21)(H,20,22,23).
What are the key properties of N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide?
N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide has a molecular weight of 386.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 113042948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).