1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine

C21H13Cl2FN2S — CID 4015733

IUPAC1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine
SMILESFc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)c3ccccc23)cc1
InChIInChI=1S/C21H13Cl2FN2S/c22-18-6-3-7-19(23)17(18)12-27-21-16-5-2-1-4-15(16)20(25-26-21)13-8-10-14(24)11-9-13/h1-11H,12H2
InChIKeyQVSFMUMIBUHXLQ-UHFFFAOYSA-N
MW415.32 g/mol
LogP7.03
Rot. Bonds4

About 1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine

1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine (PubChem CID 4015733) has the molecular formula C21H13Cl2FN2S and a molecular weight of 415.32 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine
PubChem CID4015733
Molecular FormulaC21H13Cl2FN2S
Molecular Weight415.32 g/mol
Exact Mass414.02
IUPAC Name1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine
SMILESFc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)c3ccccc23)cc1
InChIInChI=1S/C21H13Cl2FN2S/c22-18-6-3-7-19(23)17(18)12-27-21-16-5-2-1-4-15(16)20(25-26-21)13-8-10-14(24)11-9-13/h1-11H,12H2
InChIKeyQVSFMUMIBUHXLQ-UHFFFAOYSA-N
XLogP7.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-4-[(3-methylphenyl)methylsulfanyl]phthalazine
CID 7239500
1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine
CID 6992145
1-(4-fluorophenyl)-4-(3-phenoxypropylsulfanyl)phthalazine
CID 7629333
1-(naphthalen-1-ylmethylsulfanyl)-4-phenylphthalazine
CID 7915599
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 6411346
N-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567628
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567626
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 6411716
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-prop-2-enylacetamide
CID 6412092
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 8023932
1-(2-chlorophenyl)sulfanyl-4-phenylphthalazine
CID 6407693
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7296297

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine?
The IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine (CID 4015733) is 1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine is Fc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)c3ccccc23)cc1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine?
The InChIKey is QVSFMUMIBUHXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN2S/c22-18-6-3-7-19(23)17(18)12-27-21-16-5-2-1-4-15(16)20(25-26-21)13-8-10-14(24)11-9-13/h1-11H,12H2.
What are the key properties of 1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine?
1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine has a molecular weight of 415.32 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)phthalazine is sourced from PubChem (CID 4015733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).