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

C15H14N4O2S — CID 2727434

IUPACethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C15H14N4O2S/c1-2-21-14(20)10-22-13-9-8-12-16-17-15(19(12)18-13)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyXXXKWCTXBFCXMH-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.45
Rot. Bonds5

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

ethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate (PubChem CID 2727434) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is ethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
PubChem CID2727434
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Nameethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C15H14N4O2S/c1-2-21-14(20)10-22-13-9-8-12-16-17-15(19(12)18-13)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyXXXKWCTXBFCXMH-UHFFFAOYSA-N
XLogP2.45
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate (CID 2727434) is ethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate is CCOC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1.
What is the InChIKey of ethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The InChIKey is XXXKWCTXBFCXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-2-21-14(20)10-22-13-9-8-12-16-17-15(19(12)18-13)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
ethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate has a molecular weight of 314.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 2727434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).