1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine

C15H10Cl2N2S — CID 3680895

IUPAC1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine
SMILESClc1ccc(CSc2nncc3ccccc23)cc1Cl
InChIInChI=1S/C15H10Cl2N2S/c16-13-6-5-10(7-14(13)17)9-20-15-12-4-2-1-3-11(12)8-18-19-15/h1-8H,9H2
InChIKeyAJODPMTWXRELOZ-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.23
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine

1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine (PubChem CID 3680895) has the molecular formula C15H10Cl2N2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine
PubChem CID3680895
Molecular FormulaC15H10Cl2N2S
Molecular Weight321.23 g/mol
Exact Mass319.99
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine
SMILESClc1ccc(CSc2nncc3ccccc23)cc1Cl
InChIInChI=1S/C15H10Cl2N2S/c16-13-6-5-10(7-14(13)17)9-20-15-12-4-2-1-3-11(12)8-18-19-15/h1-8H,9H2
InChIKeyAJODPMTWXRELOZ-UHFFFAOYSA-N
XLogP5.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine (CID 3680895) is 1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine is Clc1ccc(CSc2nncc3ccccc23)cc1Cl.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine?
The InChIKey is AJODPMTWXRELOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2S/c16-13-6-5-10(7-14(13)17)9-20-15-12-4-2-1-3-11(12)8-18-19-15/h1-8H,9H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine?
1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine has a molecular weight of 321.23 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfanyl]phthalazine is sourced from PubChem (CID 3680895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).