2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide

C14H15N7O2 — CID 91813895

IUPAC2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide
SMILESO=C(Cn1ncccc1=O)NCCCc1cnc2ncnn2c1
InChIInChI=1S/C14H15N7O2/c22-12(9-20-13(23)4-2-6-18-20)15-5-1-3-11-7-16-14-17-10-19-21(14)8-11/h2,4,6-8,10H,1,3,5,9H2,(H,15,22)
InChIKeyCCAJHDMXSRKKPS-UHFFFAOYSA-N
MW313.32 g/mol
LogP-0.57
Rot. Bonds6

About 2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide

2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide (PubChem CID 91813895) has the molecular formula C14H15N7O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide
PubChem CID91813895
Molecular FormulaC14H15N7O2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide
SMILESO=C(Cn1ncccc1=O)NCCCc1cnc2ncnn2c1
InChIInChI=1S/C14H15N7O2/c22-12(9-20-13(23)4-2-6-18-20)15-5-1-3-11-7-16-14-17-10-19-21(14)8-11/h2,4,6-8,10H,1,3,5,9H2,(H,15,22)
InChIKeyCCAJHDMXSRKKPS-UHFFFAOYSA-N
XLogP-0.57
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide?
The IUPAC name of 2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide (CID 91813895) is 2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide.
What is the SMILES notation for 2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide?
The canonical SMILES for 2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide is O=C(Cn1ncccc1=O)NCCCc1cnc2ncnn2c1.
What is the InChIKey of 2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide?
The InChIKey is CCAJHDMXSRKKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2/c22-12(9-20-13(23)4-2-6-18-20)15-5-1-3-11-7-16-14-17-10-19-21(14)8-11/h2,4,6-8,10H,1,3,5,9H2,(H,15,22).
What are the key properties of 2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide?
2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide has a molecular weight of 313.32 g/mol, XLogP of -0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxopyridazin-1-yl)-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]acetamide is sourced from PubChem (CID 91813895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).