N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H13BrClN7 — CID 4918419

IUPACN-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClc1ccc(-c2nnc3ccc(NN=Cc4c[nH]c5ccc(Br)cc45)nn23)cc1
InChIInChI=1S/C20H13BrClN7/c21-14-3-6-17-16(9-14)13(10-23-17)11-24-25-18-7-8-19-26-27-20(29(19)28-18)12-1-4-15(22)5-2-12/h1-11,23H,(H,25,28)
InChIKeyJJHKWSNJSQYRTF-UHFFFAOYSA-N
MW466.73 g/mol
LogP5.13
Rot. Bonds4

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

N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 4918419) has the molecular formula C20H13BrClN7 and a molecular weight of 466.73 g/mol. Its IUPAC name is N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID4918419
Molecular FormulaC20H13BrClN7
Molecular Weight466.73 g/mol
Exact Mass465.01
IUPAC NameN-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClc1ccc(-c2nnc3ccc(NN=Cc4c[nH]c5ccc(Br)cc45)nn23)cc1
InChIInChI=1S/C20H13BrClN7/c21-14-3-6-17-16(9-14)13(10-23-17)11-24-25-18-7-8-19-26-27-20(29(19)28-18)12-1-4-15(22)5-2-12/h1-11,23H,(H,25,28)
InChIKeyJJHKWSNJSQYRTF-UHFFFAOYSA-N
XLogP5.13
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.73
LogP ≤ 55.13
H-Bond Donors ≤ 52
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'}

Analyze N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 4918419) is N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Clc1ccc(-c2nnc3ccc(NN=Cc4c[nH]c5ccc(Br)cc45)nn23)cc1.
What is the InChIKey of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is JJHKWSNJSQYRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN7/c21-14-3-6-17-16(9-14)13(10-23-17)11-24-25-18-7-8-19-26-27-20(29(19)28-18)12-1-4-15(22)5-2-12/h1-11,23H,(H,25,28).
What are the key properties of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 466.73 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 4918419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).