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

C13H12N4OS — CID 7217443

IUPAC6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2ccc3nnc(SC)n3n2)cc1
InChIInChI=1S/C13H12N4OS/c1-18-10-5-3-9(4-6-10)11-7-8-12-14-15-13(19-2)17(12)16-11/h3-8H,1-2H3
InChIKeyKSQPNRQJRJXOBA-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.52
Rot. Bonds3

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

6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7217443) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7217443
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2ccc3nnc(SC)n3n2)cc1
InChIInChI=1S/C13H12N4OS/c1-18-10-5-3-9(4-6-10)11-7-8-12-14-15-13(19-2)17(12)16-11/h3-8H,1-2H3
InChIKeyKSQPNRQJRJXOBA-UHFFFAOYSA-N
XLogP2.52
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 7217443) is 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(-c2ccc3nnc(SC)n3n2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KSQPNRQJRJXOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-18-10-5-3-9(4-6-10)11-7-8-12-14-15-13(19-2)17(12)16-11/h3-8H,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 272.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7217443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).