2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C7H9N3O2 — CID 597370

IUPAC2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCn1c(=O)n2n(c1=O)CC=CC2
InChIInChI=1S/C7H9N3O2/c1-8-6(11)9-4-2-3-5-10(9)7(8)12/h2-3H,4-5H2,1H3
InChIKeyMCACFRUXNQHWEM-UHFFFAOYSA-N
MW167.17 g/mol
LogP-1.08
Rot. Bonds

About 2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 597370) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID597370
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCn1c(=O)n2n(c1=O)CC=CC2
InChIInChI=1S/C7H9N3O2/c1-8-6(11)9-4-2-3-5-10(9)7(8)12/h2-3H,4-5H2,1H3
InChIKeyMCACFRUXNQHWEM-UHFFFAOYSA-N
XLogP-1.08
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of 2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 597370) is 2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for 2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for 2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is Cn1c(=O)n2n(c1=O)CC=CC2.
What is the InChIKey of 2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is MCACFRUXNQHWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-8-6(11)9-4-2-3-5-10(9)7(8)12/h2-3H,4-5H2,1H3.
What are the key properties of 2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 167.17 g/mol, XLogP of -1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 597370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).