1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine

C20H14ClN3S — CID 6326415

IUPAC1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine
SMILESClc1ccc(Sc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C20H14ClN3S/c21-15-5-7-16(8-6-15)25-20-18-4-2-1-3-17(18)19(23-24-20)13-14-9-11-22-12-10-14/h1-12H,13H2
InChIKeyDUSBNRXTCYVZOE-UHFFFAOYSA-N
MW363.87 g/mol
LogP5.42
Rot. Bonds4

About 1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine

1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine (PubChem CID 6326415) has the molecular formula C20H14ClN3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine
PubChem CID6326415
Molecular FormulaC20H14ClN3S
Molecular Weight363.87 g/mol
Exact Mass363.06
IUPAC Name1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine
SMILESClc1ccc(Sc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C20H14ClN3S/c21-15-5-7-16(8-6-15)25-20-18-4-2-1-3-17(18)19(23-24-20)13-14-9-11-22-12-10-14/h1-12H,13H2
InChIKeyDUSBNRXTCYVZOE-UHFFFAOYSA-N
XLogP5.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.87
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-((2-Chloro-6-fluorobenzyl)thio)-6-(pyridin-3-yl)pyridazine
CID 7207491
3-(4-Chloro-phenyl)-6-(pyridin-2-ylmethylsulfanyl)-pyridazine
CID 3227974
3-((3-Chlorobenzyl)thio)-6-(pyridin-2-yl)pyridazine
CID 20900509
3-[(2,6-Dichlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
CID 53484011
3-((3-Chlorobenzyl)thio)-6-(pyridin-3-yl)pyridazine
CID 7207488
3-((4-Chlorobenzyl)thio)-6-(pyridin-3-yl)pyridazine
CID 7207490
3-((2-Chlorobenzyl)thio)-6-(pyridin-2-yl)pyridazine
CID 8699869
3-[2-(2-Chloro-6-fluorophenyl)ethylsulfanyl]-6-pyridin-2-ylpyridazine
CID 53484013
3-[1-(2-Chloro-6-fluorophenyl)ethylsulfanyl]-6-pyridin-2-ylpyridazine
CID 56664964
3-[2-(2-Chlorophenyl)ethylsulfanyl]-6-pyridin-2-ylpyridazine
CID 56675406
3-Pyridin-2-yl-6-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)pyridazine
CID 56678750
1-(4-Chlorophenyl)sulfanylisoquinoline
CID 154697600

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine (CID 6326415) is 1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine is Clc1ccc(Sc2nnc(Cc3ccncc3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine?
The InChIKey is DUSBNRXTCYVZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3S/c21-15-5-7-16(8-6-15)25-20-18-4-2-1-3-17(18)19(23-24-20)13-14-9-11-22-12-10-14/h1-12H,13H2.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine?
1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine has a molecular weight of 363.87 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-4-(pyridin-4-ylmethyl)phthalazine is sourced from PubChem (CID 6326415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).