2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline

C11H8N6O2 — CID 103293855

IUPAC2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
SMILESNc1ccc(-c2nnc3cccnn23)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N6O2/c12-8-4-3-7(6-9(8)17(18)19)11-15-14-10-2-1-5-13-16(10)11/h1-6H,12H2
InChIKeyPMKIACJBTPZAQP-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.28
Rot. Bonds2

About 2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline

2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline (PubChem CID 103293855) has the molecular formula C11H8N6O2 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline.

Molecular Properties

Compound Name2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
PubChem CID103293855
Molecular FormulaC11H8N6O2
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Name2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
SMILESNc1ccc(-c2nnc3cccnn23)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N6O2/c12-8-4-3-7(6-9(8)17(18)19)11-15-14-10-2-1-5-13-16(10)11/h1-6H,12H2
InChIKeyPMKIACJBTPZAQP-UHFFFAOYSA-N
XLogP1.28
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
The IUPAC name of 2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline (CID 103293855) is 2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline.
What is the SMILES notation for 2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
The canonical SMILES for 2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline is Nc1ccc(-c2nnc3cccnn23)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
The InChIKey is PMKIACJBTPZAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2/c12-8-4-3-7(6-9(8)17(18)19)11-15-14-10-2-1-5-13-16(10)11/h1-6H,12H2.
What are the key properties of 2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline?
2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline has a molecular weight of 256.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline is sourced from PubChem (CID 103293855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).