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

C13H12N4O2S2 — CID 16798824

IUPACmethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1ccc2nnc(-c3cccs3)n2n1
InChIInChI=1S/C13H12N4O2S2/c1-8(13(18)19-2)21-11-6-5-10-14-15-12(17(10)16-11)9-4-3-7-20-9/h3-8H,1-2H3
InChIKeyRCGGIPXUVITGDY-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.51
Rot. Bonds4

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

methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate (PubChem CID 16798824) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
PubChem CID16798824
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Namemethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1ccc2nnc(-c3cccs3)n2n1
InChIInChI=1S/C13H12N4O2S2/c1-8(13(18)19-2)21-11-6-5-10-14-15-12(17(10)16-11)9-4-3-7-20-9/h3-8H,1-2H3
InChIKeyRCGGIPXUVITGDY-UHFFFAOYSA-N
XLogP2.51
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.51
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]propanoate?
The IUPAC name of methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate (CID 16798824) is methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate is COC(=O)C(C)Sc1ccc2nnc(-c3cccs3)n2n1.
What is the InChIKey of methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate?
The InChIKey is RCGGIPXUVITGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-8(13(18)19-2)21-11-6-5-10-14-15-12(17(10)16-11)9-4-3-7-20-9/h3-8H,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]propanoate?
methyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate has a molecular weight of 320.40 g/mol, XLogP of 2.51, 4 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]propanoate is sourced from PubChem (CID 16798824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).