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

C20H13BrClN7 — CID 135490743

IUPACN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClc1ccc(-c2nnc3ccc(N/N=C/c4c[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)/b24-11+
InChIKeyJJHKWSNJSQYRTF-BHGWPJFGSA-N
MW466.73 g/mol
LogP5.13
Rot. Bonds4

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

N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 135490743) has the molecular formula C20H13BrClN7 and a molecular weight of 466.73 g/mol. Its IUPAC name is N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID135490743
Molecular FormulaC20H13BrClN7
Molecular Weight466.73 g/mol
Exact Mass465.01
IUPAC NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESClc1ccc(-c2nnc3ccc(N/N=C/c4c[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)/b24-11+
InChIKeyJJHKWSNJSQYRTF-BHGWPJFGSA-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-[(E)-(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

Related Compounds

3-(3-Indolylmethyl)-6-(4-bromophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57406045
5-bromo-3-(1H-indol-6-yl)-2H-pyrazolo[3,4-b]pyridine
CID 164611578
6-bromo-N-(3-chlorophenyl)-9H-pyrido[2,3-b]indol-4-amine
CID 76329340
6-bromo-2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]quinazoline-2,4-diamine
CID 137645749
6-bromo-4-N-(1H-indazol-5-yl)-2-N-[2-(1H-indol-3-yl)ethyl]quinazoline-2,4-diamine
CID 137651558
2-N-(7-bromo-1H-indazol-5-yl)-6-chloro-4-N-[2-(1H-indol-3-yl)ethyl]quinazoline-2,4-diamine
CID 137631877
3-[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]-1H-indole
CID 6402462
3-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]-1H-indole
CID 9551967
4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine
CID 136700612
1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine
CID 166636118
6-chloro-3-(1H-indol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 168288978
5-bromo-3-[5-(4-chlorophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole
CID 11190117

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(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-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 135490743) is N-[(E)-(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-[(E)-(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-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Clc1ccc(-c2nnc3ccc(N/N=C/c4c[nH]c5ccc(Br)cc45)nn23)cc1.
What is the InChIKey of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is JJHKWSNJSQYRTF-BHGWPJFGSA-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)/b24-11+.
What are the key properties of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(E)-(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-[(E)-(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 135490743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).