N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H19ClN6O2 — CID 59339061

IUPACN-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccc(NCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cc1OC
InChIInChI=1S/C20H19ClN6O2/c1-28-16-7-6-14(11-17(16)29-2)22-12-20-25-24-19-9-8-18(26-27(19)20)23-15-5-3-4-13(21)10-15/h3-11,22H,12H2,1-2H3,(H,23,26)
InChIKeyGQABUJAOEKOHFF-UHFFFAOYSA-N
MW410.87 g/mol
LogP4.15
Rot. Bonds7

About N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 59339061) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID59339061
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC NameN-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccc(NCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cc1OC
InChIInChI=1S/C20H19ClN6O2/c1-28-16-7-6-14(11-17(16)29-2)22-12-20-25-24-19-9-8-18(26-27(19)20)23-15-5-3-4-13(21)10-15/h3-11,22H,12H2,1-2H3,(H,23,26)
InChIKeyGQABUJAOEKOHFF-UHFFFAOYSA-N
XLogP4.15
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[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-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 59339061) is N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1ccc(NCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cc1OC.
What is the InChIKey of N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is GQABUJAOEKOHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-28-16-7-6-14(11-17(16)29-2)22-12-20-25-24-19-9-8-18(26-27(19)20)23-15-5-3-4-13(21)10-15/h3-11,22H,12H2,1-2H3,(H,23,26).
What are the key properties of N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 410.87 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 59339061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).