6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C20H17ClN4OS — CID 95922202

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1cccc(Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)c1
InChIInChI=1S/C20H17ClN4OS/c1-14-3-2-4-16(11-14)12-24-20(26)25-18(22-24)9-10-19(23-25)27-13-15-5-7-17(21)8-6-15/h2-11H,12-13H2,1H3
InChIKeyWHULVJIGXRMMGH-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.19
Rot. Bonds5

About 6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 95922202) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID95922202
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1cccc(Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)c1
InChIInChI=1S/C20H17ClN4OS/c1-14-3-2-4-16(11-14)12-24-20(26)25-18(22-24)9-10-19(23-25)27-13-15-5-7-17(21)8-6-15/h2-11H,12-13H2,1H3
InChIKeyWHULVJIGXRMMGH-UHFFFAOYSA-N
XLogP4.19
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 95922202) is 6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Cc1cccc(Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)c1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is WHULVJIGXRMMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-14-3-2-4-16(11-14)12-24-20(26)25-18(22-24)9-10-19(23-25)27-13-15-5-7-17(21)8-6-15/h2-11H,12-13H2,1H3.
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 396.90 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 95922202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).