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

C13H12N4O2S2 — CID 5310124

IUPACethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ccc2nnc(-c3cccs3)n2n1
InChIInChI=1S/C13H12N4O2S2/c1-2-19-12(18)8-21-11-6-5-10-14-15-13(17(10)16-11)9-4-3-7-20-9/h3-7H,2,8H2,1H3
InChIKeyKYDYBGSADVCIRH-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.51
Rot. Bonds5

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

ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate (PubChem CID 5310124) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
PubChem CID5310124
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Nameethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ccc2nnc(-c3cccs3)n2n1
InChIInChI=1S/C13H12N4O2S2/c1-2-19-12(18)8-21-11-6-5-10-14-15-13(17(10)16-11)9-4-3-7-20-9/h3-7H,2,8H2,1H3
InChIKeyKYDYBGSADVCIRH-UHFFFAOYSA-N
XLogP2.51
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
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 ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate (CID 5310124) is ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate is CCOC(=O)CSc1ccc2nnc(-c3cccs3)n2n1.
What is the InChIKey of ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The InChIKey is KYDYBGSADVCIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-2-19-12(18)8-21-11-6-5-10-14-15-13(17(10)16-11)9-4-3-7-20-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate has a molecular weight of 320.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 5310124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).