1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride

C13H11Cl4N3S — CID 21449857

IUPAC1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride
SMILESNc1cn[n+](-c2ccccc2)c(SCC(Cl)=C(Cl)Cl)c1.[Cl-]
InChIInChI=1S/C13H10Cl3N3S.ClH/c14-11(13(15)16)8-20-12-6-9(17)7-18-19(12)10-4-2-1-3-5-10;/h1-7,17H,8H2;1H
InChIKeySIVSNTWACGDCFN-UHFFFAOYSA-N
MW383.13 g/mol
LogP0.92
Rot. Bonds4

About 1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride

1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride (PubChem CID 21449857) has the molecular formula C13H11Cl4N3S and a molecular weight of 383.13 g/mol. Its IUPAC name is 1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride.

Molecular Properties

Compound Name1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride
PubChem CID21449857
Molecular FormulaC13H11Cl4N3S
Molecular Weight383.13 g/mol
Exact Mass380.94
IUPAC Name1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride
SMILESNc1cn[n+](-c2ccccc2)c(SCC(Cl)=C(Cl)Cl)c1.[Cl-]
InChIInChI=1S/C13H10Cl3N3S.ClH/c14-11(13(15)16)8-20-12-6-9(17)7-18-19(12)10-4-2-1-3-5-10;/h1-7,17H,8H2;1H
InChIKeySIVSNTWACGDCFN-UHFFFAOYSA-N
XLogP0.92
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride?
The IUPAC name of 1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride (CID 21449857) is 1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride.
What is the SMILES notation for 1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride?
The canonical SMILES for 1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride is Nc1cn[n+](-c2ccccc2)c(SCC(Cl)=C(Cl)Cl)c1.[Cl-].
What is the InChIKey of 1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride?
The InChIKey is SIVSNTWACGDCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3N3S.ClH/c14-11(13(15)16)8-20-12-6-9(17)7-18-19(12)10-4-2-1-3-5-10;/h1-7,17H,8H2;1H.
What are the key properties of 1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride?
1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride has a molecular weight of 383.13 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-(2,3,3-trichloroprop-2-enylsulfanyl)pyridazin-1-ium-4-amine chloride is sourced from PubChem (CID 21449857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).