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

C16H16N6O3S — CID 7190697

IUPACethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1
InChIInChI=1S/C16H16N6O3S/c1-2-25-15(24)9-18-13(23)10-26-14-6-5-12-19-20-16(22(12)21-14)11-4-3-7-17-8-11/h3-8H,2,9-10H2,1H3,(H,18,23)
InChIKeySVTQNIKYJXHJSD-UHFFFAOYSA-N
MW372.41 g/mol
LogP0.96
Rot. Bonds7

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

ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 7190697) has the molecular formula C16H16N6O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate
PubChem CID7190697
Molecular FormulaC16H16N6O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Nameethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1
InChIInChI=1S/C16H16N6O3S/c1-2-25-15(24)9-18-13(23)10-26-14-6-5-12-19-20-16(22(12)21-14)11-4-3-7-17-8-11/h3-8H,2,9-10H2,1H3,(H,18,23)
InChIKeySVTQNIKYJXHJSD-UHFFFAOYSA-N
XLogP0.96
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate (CID 7190697) is ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1.
What is the InChIKey of ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is SVTQNIKYJXHJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S/c1-2-25-15(24)9-18-13(23)10-26-14-6-5-12-19-20-16(22(12)21-14)11-4-3-7-17-8-11/h3-8H,2,9-10H2,1H3,(H,18,23).
What are the key properties of ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 372.41 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 7190697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).