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

C14H14N4OS — CID 7217459

IUPAC6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOc1ccc(-c2ccc3nnc(SC)n3n2)cc1
InChIInChI=1S/C14H14N4OS/c1-3-19-11-6-4-10(5-7-11)12-8-9-13-15-16-14(20-2)18(13)17-12/h4-9H,3H2,1-2H3
InChIKeyBGBVVJNNAAUXBC-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.91
Rot. Bonds4

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

6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7217459) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7217459
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOc1ccc(-c2ccc3nnc(SC)n3n2)cc1
InChIInChI=1S/C14H14N4OS/c1-3-19-11-6-4-10(5-7-11)12-8-9-13-15-16-14(20-2)18(13)17-12/h4-9H,3H2,1-2H3
InChIKeyBGBVVJNNAAUXBC-UHFFFAOYSA-N
XLogP2.91
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 7217459) is 6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is CCOc1ccc(-c2ccc3nnc(SC)n3n2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BGBVVJNNAAUXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-3-19-11-6-4-10(5-7-11)12-8-9-13-15-16-14(20-2)18(13)17-12/h4-9H,3H2,1-2H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 286.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7217459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).