1-benzyl-4-phenylsulfanylphthalazine

C21H16N2S — CID 6404569

IUPAC1-benzyl-4-phenylsulfanylphthalazine
SMILESc1ccc(Cc2nnc(Sc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C21H16N2S/c1-3-9-16(10-4-1)15-20-18-13-7-8-14-19(18)21(23-22-20)24-17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyPFCZWSUYQWSCDQ-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.37
Rot. Bonds4

About 1-benzyl-4-phenylsulfanylphthalazine

1-benzyl-4-phenylsulfanylphthalazine (PubChem CID 6404569) has the molecular formula C21H16N2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-benzyl-4-phenylsulfanylphthalazine.

Molecular Properties

Compound Name1-benzyl-4-phenylsulfanylphthalazine
PubChem CID6404569
Molecular FormulaC21H16N2S
Molecular Weight328.44 g/mol
Exact Mass328.10
IUPAC Name1-benzyl-4-phenylsulfanylphthalazine
SMILESc1ccc(Cc2nnc(Sc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C21H16N2S/c1-3-9-16(10-4-1)15-20-18-13-7-8-14-19(18)21(23-22-20)24-17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyPFCZWSUYQWSCDQ-UHFFFAOYSA-N
XLogP5.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenylsulfanylphthalazine?
The IUPAC name of 1-benzyl-4-phenylsulfanylphthalazine (CID 6404569) is 1-benzyl-4-phenylsulfanylphthalazine.
What is the SMILES notation for 1-benzyl-4-phenylsulfanylphthalazine?
The canonical SMILES for 1-benzyl-4-phenylsulfanylphthalazine is c1ccc(Cc2nnc(Sc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-benzyl-4-phenylsulfanylphthalazine?
The InChIKey is PFCZWSUYQWSCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2S/c1-3-9-16(10-4-1)15-20-18-13-7-8-14-19(18)21(23-22-20)24-17-11-5-2-6-12-17/h1-14H,15H2.
What are the key properties of 1-benzyl-4-phenylsulfanylphthalazine?
1-benzyl-4-phenylsulfanylphthalazine has a molecular weight of 328.44 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenylsulfanylphthalazine is sourced from PubChem (CID 6404569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).