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

C19H15FN4OS — CID 7531680

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cccc(-c2ccc3nnc(SCc4ccc(F)cc4)n3n2)c1
InChIInChI=1S/C19H15FN4OS/c1-25-16-4-2-3-14(11-16)17-9-10-18-21-22-19(24(18)23-17)26-12-13-5-7-15(20)8-6-13/h2-11H,12H2,1H3
InChIKeyCOSXHOYYRVZZDH-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.23
Rot. Bonds5

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

3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7531680) has the molecular formula C19H15FN4OS and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7531680
Molecular FormulaC19H15FN4OS
Molecular Weight366.42 g/mol
Exact Mass366.10
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cccc(-c2ccc3nnc(SCc4ccc(F)cc4)n3n2)c1
InChIInChI=1S/C19H15FN4OS/c1-25-16-4-2-3-14(11-16)17-9-10-18-21-22-19(24(18)23-17)26-12-13-5-7-15(20)8-6-13/h2-11H,12H2,1H3
InChIKeyCOSXHOYYRVZZDH-UHFFFAOYSA-N
XLogP4.23
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 7531680) is 3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1cccc(-c2ccc3nnc(SCc4ccc(F)cc4)n3n2)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is COSXHOYYRVZZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS/c1-25-16-4-2-3-14(11-16)17-9-10-18-21-22-19(24(18)23-17)26-12-13-5-7-15(20)8-6-13/h2-11H,12H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 366.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7531680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).