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

C12H9N5O2 — CID 12726840

IUPAC3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(-c3cccc([N+](=O)[O-])c3)nn12
InChIInChI=1S/C12H9N5O2/c1-8-13-14-12-6-5-11(15-16(8)12)9-3-2-4-10(7-9)17(18)19/h2-7H,1H3
InChIKeyXGNFPWPERKTVCC-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.01
Rot. Bonds2

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

3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 12726840) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID12726840
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(-c3cccc([N+](=O)[O-])c3)nn12
InChIInChI=1S/C12H9N5O2/c1-8-13-14-12-6-5-11(15-16(8)12)9-3-2-4-10(7-9)17(18)19/h2-7H,1H3
InChIKeyXGNFPWPERKTVCC-UHFFFAOYSA-N
XLogP2.01
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.01
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 3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 12726840) is 3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nnc2ccc(-c3cccc([N+](=O)[O-])c3)nn12.
What is the InChIKey of 3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is XGNFPWPERKTVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c1-8-13-14-12-6-5-11(15-16(8)12)9-3-2-4-10(7-9)17(18)19/h2-7H,1H3.
What are the key properties of 3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 255.24 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 12726840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).