1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine

C21H15ClN2S — CID 6992145

IUPAC1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine
SMILESClc1cccc(CSc2nnc(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C21H15ClN2S/c22-17-10-6-7-15(13-17)14-25-21-19-12-5-4-11-18(19)20(23-24-21)16-8-2-1-3-9-16/h1-13H,14H2
InChIKeyHDNJPZVGUZSNGK-UHFFFAOYSA-N
MW362.89 g/mol
LogP6.24
Rot. Bonds4

About 1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine

1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine (PubChem CID 6992145) has the molecular formula C21H15ClN2S and a molecular weight of 362.89 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine
PubChem CID6992145
Molecular FormulaC21H15ClN2S
Molecular Weight362.89 g/mol
Exact Mass362.06
IUPAC Name1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine
SMILESClc1cccc(CSc2nnc(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C21H15ClN2S/c22-17-10-6-7-15(13-17)14-25-21-19-12-5-4-11-18(19)20(23-24-21)16-8-2-1-3-9-16/h1-13H,14H2
InChIKeyHDNJPZVGUZSNGK-UHFFFAOYSA-N
XLogP6.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.89
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine (CID 6992145) is 1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine is Clc1cccc(CSc2nnc(-c3ccccc3)c3ccccc23)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine?
The InChIKey is HDNJPZVGUZSNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2S/c22-17-10-6-7-15(13-17)14-25-21-19-12-5-4-11-18(19)20(23-24-21)16-8-2-1-3-9-16/h1-13H,14H2.
What are the key properties of 1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine?
1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine has a molecular weight of 362.89 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine is sourced from PubChem (CID 6992145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).