3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine

C15H12Cl2N4S — CID 121031404

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine
SMILESCc1nccn1-c1ccc(SCc2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C15H12Cl2N4S/c1-10-18-6-7-21(10)14-4-5-15(20-19-14)22-9-11-2-3-12(16)13(17)8-11/h2-8H,9H2,1H3
InChIKeyKBDDDJPVXXZOMK-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.57
Rot. Bonds4

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine

3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine (PubChem CID 121031404) has the molecular formula C15H12Cl2N4S and a molecular weight of 351.26 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine
PubChem CID121031404
Molecular FormulaC15H12Cl2N4S
Molecular Weight351.26 g/mol
Exact Mass350.02
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine
SMILESCc1nccn1-c1ccc(SCc2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C15H12Cl2N4S/c1-10-18-6-7-21(10)14-4-5-15(20-19-14)22-9-11-2-3-12(16)13(17)8-11/h2-8H,9H2,1H3
InChIKeyKBDDDJPVXXZOMK-UHFFFAOYSA-N
XLogP4.57
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine (CID 121031404) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine is Cc1nccn1-c1ccc(SCc2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine?
The InChIKey is KBDDDJPVXXZOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4S/c1-10-18-6-7-21(10)14-4-5-15(20-19-14)22-9-11-2-3-12(16)13(17)8-11/h2-8H,9H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine?
3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine has a molecular weight of 351.26 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2-methylimidazol-1-yl)pyridazine is sourced from PubChem (CID 121031404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).