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

C16H18N4OS — CID 7118252

IUPAC3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOc1ccc(-c2nnc3ccc(SC(C)C)nn23)cc1
InChIInChI=1S/C16H18N4OS/c1-4-21-13-7-5-12(6-8-13)16-18-17-14-9-10-15(19-20(14)16)22-11(2)3/h5-11H,4H2,1-3H3
InChIKeyBMCAHEMDXCSLHF-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.69
Rot. Bonds5

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

3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7118252) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7118252
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOc1ccc(-c2nnc3ccc(SC(C)C)nn23)cc1
InChIInChI=1S/C16H18N4OS/c1-4-21-13-7-5-12(6-8-13)16-18-17-14-9-10-15(19-20(14)16)22-11(2)3/h5-11H,4H2,1-3H3
InChIKeyBMCAHEMDXCSLHF-UHFFFAOYSA-N
XLogP3.69
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 7118252) is 3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is CCOc1ccc(-c2nnc3ccc(SC(C)C)nn23)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BMCAHEMDXCSLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-4-21-13-7-5-12(6-8-13)16-18-17-14-9-10-15(19-20(14)16)22-11(2)3/h5-11H,4H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 314.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-6-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7118252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).