N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C10H7N7O3 — CID 4702631

IUPACN-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1ccc(C=NNc2ccc3nncn3n2)o1
InChIInChI=1S/C10H7N7O3/c18-17(19)10-4-1-7(20-10)5-11-13-8-2-3-9-14-12-6-16(9)15-8/h1-6H,(H,13,15)
InChIKeyXNXGRRLFFPIEMX-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.07
Rot. Bonds4

About N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 4702631) has the molecular formula C10H7N7O3 and a molecular weight of 273.21 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID4702631
Molecular FormulaC10H7N7O3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC NameN-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1ccc(C=NNc2ccc3nncn3n2)o1
InChIInChI=1S/C10H7N7O3/c18-17(19)10-4-1-7(20-10)5-11-13-8-2-3-9-14-12-6-16(9)15-8/h1-6H,(H,13,15)
InChIKeyXNXGRRLFFPIEMX-UHFFFAOYSA-N
XLogP1.07
TPSA123.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 4702631) is N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is O=[N+]([O-])c1ccc(C=NNc2ccc3nncn3n2)o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is XNXGRRLFFPIEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N7O3/c18-17(19)10-4-1-7(20-10)5-11-13-8-2-3-9-14-12-6-16(9)15-8/h1-6H,(H,13,15).
What are the key properties of N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 273.21 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 4702631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).