2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline

C21H21N5O4 — CID 134152439

IUPAC2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
SMILESCOc1ccc(-c2ccc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1N
InChIInChI=1S/C21H21N5O4/c1-27-16-7-5-12(9-14(16)22)15-6-8-19-23-24-21(26(19)25-15)13-10-17(28-2)20(30-4)18(11-13)29-3/h5-11H,22H2,1-4H3
InChIKeyBUVGJYBXJIYLIC-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.07
Rot. Bonds6

About 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline

2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline (PubChem CID 134152439) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
PubChem CID134152439
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
SMILESCOc1ccc(-c2ccc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1N
InChIInChI=1S/C21H21N5O4/c1-27-16-7-5-12(9-14(16)22)15-6-8-19-23-24-21(26(19)25-15)13-10-17(28-2)20(30-4)18(11-13)29-3/h5-11H,22H2,1-4H3
InChIKeyBUVGJYBXJIYLIC-UHFFFAOYSA-N
XLogP3.07
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline 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 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The IUPAC name of 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline (CID 134152439) is 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline.
What is the SMILES notation for 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The canonical SMILES for 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline is COc1ccc(-c2ccc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1N.
What is the InChIKey of 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The InChIKey is BUVGJYBXJIYLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-27-16-7-5-12(9-14(16)22)15-6-8-19-23-24-21(26(19)25-15)13-10-17(28-2)20(30-4)18(11-13)29-3/h5-11H,22H2,1-4H3.
What are the key properties of 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline has a molecular weight of 407.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline is sourced from PubChem (CID 134152439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).