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

C18H12Cl2N4S — CID 16821183

IUPAC6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClc1ccc(-c2ccc3nnc(SCc4cccc(Cl)c4)n3n2)cc1
InChIInChI=1S/C18H12Cl2N4S/c19-14-6-4-13(5-7-14)16-8-9-17-21-22-18(24(17)23-16)25-11-12-2-1-3-15(20)10-12/h1-10H,11H2
InChIKeyIQDAZLSRLYUNOP-UHFFFAOYSA-N
MW387.30 g/mol
LogP5.39
Rot. Bonds4

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

6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 16821183) has the molecular formula C18H12Cl2N4S and a molecular weight of 387.30 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID16821183
Molecular FormulaC18H12Cl2N4S
Molecular Weight387.30 g/mol
Exact Mass386.02
IUPAC Name6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClc1ccc(-c2ccc3nnc(SCc4cccc(Cl)c4)n3n2)cc1
InChIInChI=1S/C18H12Cl2N4S/c19-14-6-4-13(5-7-14)16-8-9-17-21-22-18(24(17)23-16)25-11-12-2-1-3-15(20)10-12/h1-10H,11H2
InChIKeyIQDAZLSRLYUNOP-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

6-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 8608004
3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935636
3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531675
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7532130
3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217453
N-(4-chlorophenyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531190
3-[(3-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717356
3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 40982270
3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531680
6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531486
3-(4-bromophenyl)-6-[(3-chlorophenyl)methylsulfanyl]pyridazine
CID 43936866
6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 16800559

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 16821183) is 6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is Clc1ccc(-c2ccc3nnc(SCc4cccc(Cl)c4)n3n2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is IQDAZLSRLYUNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4S/c19-14-6-4-13(5-7-14)16-8-9-17-21-22-18(24(17)23-16)25-11-12-2-1-3-15(20)10-12/h1-10H,11H2.
What are the key properties of 6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-chlorophenyl)-3-[(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 6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 16821183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).