6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C11H7N5O2 — CID 12726839

IUPAC6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESO=[N+]([O-])c1cccc(-c2ccc3nncn3n2)c1
InChIInChI=1S/C11H7N5O2/c17-16(18)9-3-1-2-8(6-9)10-4-5-11-13-12-7-15(11)14-10/h1-7H
InChIKeyQOFLRBIXKONWGZ-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.70
Rot. Bonds2

About 6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 12726839) has the molecular formula C11H7N5O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is 6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID12726839
Molecular FormulaC11H7N5O2
Molecular Weight241.21 g/mol
Exact Mass241.06
IUPAC Name6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESO=[N+]([O-])c1cccc(-c2ccc3nncn3n2)c1
InChIInChI=1S/C11H7N5O2/c17-16(18)9-3-1-2-8(6-9)10-4-5-11-13-12-7-15(11)14-10/h1-7H
InChIKeyQOFLRBIXKONWGZ-UHFFFAOYSA-N
XLogP1.70
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 12726839) is 6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is O=[N+]([O-])c1cccc(-c2ccc3nncn3n2)c1.
What is the InChIKey of 6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is QOFLRBIXKONWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O2/c17-16(18)9-3-1-2-8(6-9)10-4-5-11-13-12-7-15(11)14-10/h1-7H.
What are the key properties of 6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 241.21 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 12726839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).