2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid

C12H9N5O2S — CID 4736989

IUPAC2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2nnc(-c3cccnc3)n2n1
InChIInChI=1S/C12H9N5O2S/c18-11(19)7-20-10-4-3-9-14-15-12(17(9)16-10)8-2-1-5-13-6-8/h1-6H,7H2,(H,18,19)
InChIKeyIWGIWABBHGYFOF-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.36
Rot. Bonds4

About 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid

2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid (PubChem CID 4736989) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid
PubChem CID4736989
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1ccc2nnc(-c3cccnc3)n2n1
InChIInChI=1S/C12H9N5O2S/c18-11(19)7-20-10-4-3-9-14-15-12(17(9)16-10)8-2-1-5-13-6-8/h1-6H,7H2,(H,18,19)
InChIKeyIWGIWABBHGYFOF-UHFFFAOYSA-N
XLogP1.36
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid with MolForge

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Related Compounds

4-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329467
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
6-((3-Fluorobenzyl)thio)-3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190718
6-[(4-Fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190719
ethyl 2-((1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetate
CID 654052
Ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
CID 5310195
methyl [(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetate
CID 664973
2-[[3-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid
CID 5309980
Ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
CID 5310070
2-[[3-(4-Methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid
CID 5310097
6-Benzylsulfanyl-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 6623953
N-phenyl-2-((3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetamide
CID 7190638

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid (CID 4736989) is 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid is O=C(O)CSc1ccc2nnc(-c3cccnc3)n2n1.
What is the InChIKey of 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid?
The InChIKey is IWGIWABBHGYFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c18-11(19)7-20-10-4-3-9-14-15-12(17(9)16-10)8-2-1-5-13-6-8/h1-6H,7H2,(H,18,19).
What are the key properties of 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid?
2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid has a molecular weight of 287.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetic acid is sourced from PubChem (CID 4736989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).