methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate

C14H14N4O2S2 — CID 18561027

IUPACmethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate
SMILESCCC(Sc1ccc2nnc(-c3cccs3)n2n1)C(=O)OC
InChIInChI=1S/C14H14N4O2S2/c1-3-9(14(19)20-2)22-12-7-6-11-15-16-13(18(11)17-12)10-5-4-8-21-10/h4-9H,3H2,1-2H3
InChIKeyZVITWGLJIYTDLH-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate

methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate (PubChem CID 18561027) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate
PubChem CID18561027
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC Namemethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate
SMILESCCC(Sc1ccc2nnc(-c3cccs3)n2n1)C(=O)OC
InChIInChI=1S/C14H14N4O2S2/c1-3-9(14(19)20-2)22-12-7-6-11-15-16-13(18(11)17-12)10-5-4-8-21-10/h4-9H,3H2,1-2H3
InChIKeyZVITWGLJIYTDLH-UHFFFAOYSA-N
XLogP2.90
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate?
The IUPAC name of methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate (CID 18561027) is methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate is CCC(Sc1ccc2nnc(-c3cccs3)n2n1)C(=O)OC.
What is the InChIKey of methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate?
The InChIKey is ZVITWGLJIYTDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c1-3-9(14(19)20-2)22-12-7-6-11-15-16-13(18(11)17-12)10-5-4-8-21-10/h4-9H,3H2,1-2H3.
What are the key properties of methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate?
methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate has a molecular weight of 334.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate is sourced from PubChem (CID 18561027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).