1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid

C9H9N5O3 — CID 55126729

IUPAC1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCn2ncccc2=O)nn1
InChIInChI=1S/C9H9N5O3/c15-8-2-1-3-10-14(8)5-4-13-6-7(9(16)17)11-12-13/h1-3,6H,4-5H2,(H,16,17)
InChIKeyWFISGMKRCDCJCN-UHFFFAOYSA-N
MW235.20 g/mol
LogP-0.77
Rot. Bonds4

About 1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid

1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 55126729) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is 1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID55126729
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC Name1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCn2ncccc2=O)nn1
InChIInChI=1S/C9H9N5O3/c15-8-2-1-3-10-14(8)5-4-13-6-7(9(16)17)11-12-13/h1-3,6H,4-5H2,(H,16,17)
InChIKeyWFISGMKRCDCJCN-UHFFFAOYSA-N
XLogP-0.77
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid (CID 55126729) is 1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCn2ncccc2=O)nn1.
What is the InChIKey of 1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is WFISGMKRCDCJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c15-8-2-1-3-10-14(8)5-4-13-6-7(9(16)17)11-12-13/h1-3,6H,4-5H2,(H,16,17).
What are the key properties of 1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 235.20 g/mol, XLogP of -0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-oxopyridazin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55126729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).