3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine

C18H12Cl2N4S — CID 43935636

IUPAC3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClc1ccc(-c2nnc3ccc(SCc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C18H12Cl2N4S/c19-14-6-4-13(5-7-14)18-22-21-16-8-9-17(23-24(16)18)25-11-12-2-1-3-15(20)10-12/h1-10H,11H2
InChIKeyGMZWNMNLNVVQAU-UHFFFAOYSA-N
MW387.30 g/mol
LogP5.39
Rot. Bonds4

About 3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 43935636) has the molecular formula C18H12Cl2N4S and a molecular weight of 387.30 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID43935636
Molecular FormulaC18H12Cl2N4S
Molecular Weight387.30 g/mol
Exact Mass386.02
IUPAC Name3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClc1ccc(-c2nnc3ccc(SCc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C18H12Cl2N4S/c19-14-6-4-13(5-7-14)18-22-21-16-8-9-17(23-24(16)18)25-11-12-2-1-3-15(20)10-12/h1-10H,11H2
InChIKeyGMZWNMNLNVVQAU-UHFFFAOYSA-N
XLogP5.39
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935660
6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 16821183
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetonitrile
CID 43935641
6-[(3-chlorophenyl)methylsulfanyl]tetrazolo[1,5-b]pyridazine
CID 47406141
3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118314
6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190904
1-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 43935721
3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935778
6-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935679
1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 7117883
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935472
3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118319

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 43935636) is 3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is Clc1ccc(-c2nnc3ccc(SCc4cccc(Cl)c4)nn23)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GMZWNMNLNVVQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4S/c19-14-6-4-13(5-7-14)18-22-21-16-8-9-17(23-24(16)18)25-11-12-2-1-3-15(20)10-12/h1-10H,11H2.
What are the key properties of 3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 387.30 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 43935636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).