1-benzyl-4-(4-methylphenyl)sulfanylphthalazine

C22H18N2S — CID 6413011

IUPAC1-benzyl-4-(4-methylphenyl)sulfanylphthalazine
SMILESCc1ccc(Sc2nnc(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C22H18N2S/c1-16-11-13-18(14-12-16)25-22-20-10-6-5-9-19(20)21(23-24-22)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyUOTZJZYNWWBLMX-UHFFFAOYSA-N
MW342.47 g/mol
LogP5.68
Rot. Bonds4

About 1-benzyl-4-(4-methylphenyl)sulfanylphthalazine

1-benzyl-4-(4-methylphenyl)sulfanylphthalazine (PubChem CID 6413011) has the molecular formula C22H18N2S and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-benzyl-4-(4-methylphenyl)sulfanylphthalazine.

Molecular Properties

Compound Name1-benzyl-4-(4-methylphenyl)sulfanylphthalazine
PubChem CID6413011
Molecular FormulaC22H18N2S
Molecular Weight342.47 g/mol
Exact Mass342.12
IUPAC Name1-benzyl-4-(4-methylphenyl)sulfanylphthalazine
SMILESCc1ccc(Sc2nnc(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C22H18N2S/c1-16-11-13-18(14-12-16)25-22-20-10-6-5-9-19(20)21(23-24-22)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyUOTZJZYNWWBLMX-UHFFFAOYSA-N
XLogP5.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.47
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methylphenyl)sulfanylphthalazine?
The IUPAC name of 1-benzyl-4-(4-methylphenyl)sulfanylphthalazine (CID 6413011) is 1-benzyl-4-(4-methylphenyl)sulfanylphthalazine.
What is the SMILES notation for 1-benzyl-4-(4-methylphenyl)sulfanylphthalazine?
The canonical SMILES for 1-benzyl-4-(4-methylphenyl)sulfanylphthalazine is Cc1ccc(Sc2nnc(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-benzyl-4-(4-methylphenyl)sulfanylphthalazine?
The InChIKey is UOTZJZYNWWBLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2S/c1-16-11-13-18(14-12-16)25-22-20-10-6-5-9-19(20)21(23-24-22)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3.
What are the key properties of 1-benzyl-4-(4-methylphenyl)sulfanylphthalazine?
1-benzyl-4-(4-methylphenyl)sulfanylphthalazine has a molecular weight of 342.47 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methylphenyl)sulfanylphthalazine is sourced from PubChem (CID 6413011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).