N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C13H11BrN6 — CID 3786194

IUPACN-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(=NNc1ccc2nncn2n1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN6/c1-9(10-2-4-11(14)5-3-10)16-17-12-6-7-13-18-15-8-20(13)19-12/h2-8H,1H3,(H,17,19)
InChIKeyVFKKKTFMLUCFQM-UHFFFAOYSA-N
MW331.18 g/mol
LogP2.72
Rot. Bonds3

About N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 3786194) has the molecular formula C13H11BrN6 and a molecular weight of 331.18 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID3786194
Molecular FormulaC13H11BrN6
Molecular Weight331.18 g/mol
Exact Mass330.02
IUPAC NameN-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(=NNc1ccc2nncn2n1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN6/c1-9(10-2-4-11(14)5-3-10)16-17-12-6-7-13-18-15-8-20(13)19-12/h2-8H,1H3,(H,17,19)
InChIKeyVFKKKTFMLUCFQM-UHFFFAOYSA-N
XLogP2.72
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 3786194) is N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(=NNc1ccc2nncn2n1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is VFKKKTFMLUCFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6/c1-9(10-2-4-11(14)5-3-10)16-17-12-6-7-13-18-15-8-20(13)19-12/h2-8H,1H3,(H,17,19).
What are the key properties of N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 331.18 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 3786194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).