4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C9H11ClF3N3OS — CID 114438267

IUPAC4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCSCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C9H11ClF3N3OS/c1-18-3-2-14-6-4-15-16(5-9(11,12)13)8(17)7(6)10/h4,14H,2-3,5H2,1H3
InChIKeyGTUSZHXRSRPPEU-UHFFFAOYSA-N
MW301.72 g/mol
LogP2.23
Rot. Bonds5

About 4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114438267) has the molecular formula C9H11ClF3N3OS and a molecular weight of 301.72 g/mol. Its IUPAC name is 4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114438267
Molecular FormulaC9H11ClF3N3OS
Molecular Weight301.72 g/mol
Exact Mass301.03
IUPAC Name4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCSCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C9H11ClF3N3OS/c1-18-3-2-14-6-4-15-16(5-9(11,12)13)8(17)7(6)10/h4,14H,2-3,5H2,1H3
InChIKeyGTUSZHXRSRPPEU-UHFFFAOYSA-N
XLogP2.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114438267) is 4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CSCCNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is GTUSZHXRSRPPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3OS/c1-18-3-2-14-6-4-15-16(5-9(11,12)13)8(17)7(6)10/h4,14H,2-3,5H2,1H3.
What are the key properties of 4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 301.72 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-methylsulfanylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114438267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).