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

C20H17ClN4O2S — CID 43935776

IUPAC6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2nnc3ccc(SCc4ccccc4Cl)nn23)cc1OC
InChIInChI=1S/C20H17ClN4O2S/c1-26-16-8-7-13(11-17(16)27-2)20-23-22-18-9-10-19(24-25(18)20)28-12-14-5-3-4-6-15(14)21/h3-11H,12H2,1-2H3
InChIKeyIWTWVPLNCSMIFH-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.75
Rot. Bonds6

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

6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 43935776) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID43935776
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2nnc3ccc(SCc4ccccc4Cl)nn23)cc1OC
InChIInChI=1S/C20H17ClN4O2S/c1-26-16-8-7-13(11-17(16)27-2)20-23-22-18-9-10-19(24-25(18)20)28-12-14-5-3-4-6-15(14)21/h3-11H,12H2,1-2H3
InChIKeyIWTWVPLNCSMIFH-UHFFFAOYSA-N
XLogP4.75
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118319
6-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935679
3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118314
3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935778
1-(azepan-1-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 5310469
N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554195
N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554198
N-[(2-chlorophenyl)methyl]-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815111
(2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7111834
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301854
3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935636
3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133327213

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 43935776) is 6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(-c2nnc3ccc(SCc4ccccc4Cl)nn23)cc1OC.
What is the InChIKey of 6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is IWTWVPLNCSMIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-26-16-8-7-13(11-17(16)27-2)20-23-22-18-9-10-19(24-25(18)20)28-12-14-5-3-4-6-15(14)21/h3-11H,12H2,1-2H3.
What are the key properties of 6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 412.90 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 43935776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).