1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine

C15H10Cl2N2S — CID 114790645

IUPAC1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine
SMILESClc1ccc(CSc2nnc(Cl)c3ccccc23)cc1
InChIInChI=1S/C15H10Cl2N2S/c16-11-7-5-10(6-8-11)9-20-15-13-4-2-1-3-12(13)14(17)18-19-15/h1-8H,9H2
InChIKeyZMPIVGOTUKUJOL-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.23
Rot. Bonds3

About 1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine

1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine (PubChem CID 114790645) has the molecular formula C15H10Cl2N2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine.

Molecular Properties

Compound Name1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine
PubChem CID114790645
Molecular FormulaC15H10Cl2N2S
Molecular Weight321.23 g/mol
Exact Mass319.99
IUPAC Name1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine
SMILESClc1ccc(CSc2nnc(Cl)c3ccccc23)cc1
InChIInChI=1S/C15H10Cl2N2S/c16-11-7-5-10(6-8-11)9-20-15-13-4-2-1-3-12(13)14(17)18-19-15/h1-8H,9H2
InChIKeyZMPIVGOTUKUJOL-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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Related Compounds

1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine
CID 102309856
1-chloro-4-(furan-2-ylmethylsulfanyl)phthalazine
CID 62142545
1-chloro-4-(2-methylpropylsulfanyl)phthalazine
CID 62140436
1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine
CID 6992145
1-chloro-4-propan-2-ylsulfanylphthalazine
CID 62126861
4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline
CID 4851541
3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 115577669
1-chloro-4-(2-methylphenyl)sulfanylphthalazine
CID 55040702
3-chloro-6-[(4-chlorophenyl)methylsulfanyl]pyridazine
CID 45030918
1-[(4-fluorophenyl)methylsulfanyl]phthalazine
CID 51112625
1-chloro-4-thiophen-2-ylsulfanylphthalazine
CID 62140617
1-benzylsulfanyl-3-chloroisoquinoline
CID 97182203

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine?
The IUPAC name of 1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine (CID 114790645) is 1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine.
What is the SMILES notation for 1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine?
The canonical SMILES for 1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine is Clc1ccc(CSc2nnc(Cl)c3ccccc23)cc1.
What is the InChIKey of 1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine?
The InChIKey is ZMPIVGOTUKUJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2S/c16-11-7-5-10(6-8-11)9-20-15-13-4-2-1-3-12(13)14(17)18-19-15/h1-8H,9H2.
What are the key properties of 1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine?
1-chloro-4-[(4-chlorophenyl)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-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine is sourced from PubChem (CID 114790645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).