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

C20H19N5O3 — CID 134134818

IUPAC3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
SMILESCOc1cc(-c2nnc3ccc(-c4cccc(N)c4)nn23)cc(OC)c1OC
InChIInChI=1S/C20H19N5O3/c1-26-16-10-13(11-17(27-2)19(16)28-3)20-23-22-18-8-7-15(24-25(18)20)12-5-4-6-14(21)9-12/h4-11H,21H2,1-3H3
InChIKeyLNCZDPHZLFHURV-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.07
Rot. Bonds5

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

3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline (PubChem CID 134134818) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline.

Molecular Properties

Compound Name3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
PubChem CID134134818
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
SMILESCOc1cc(-c2nnc3ccc(-c4cccc(N)c4)nn23)cc(OC)c1OC
InChIInChI=1S/C20H19N5O3/c1-26-16-10-13(11-17(27-2)19(16)28-3)20-23-22-18-8-7-15(24-25(18)20)12-5-4-6-14(21)9-12/h4-11H,21H2,1-3H3
InChIKeyLNCZDPHZLFHURV-UHFFFAOYSA-N
XLogP3.07
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The IUPAC name of 3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline (CID 134134818) is 3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline.
What is the SMILES notation for 3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The canonical SMILES for 3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline is COc1cc(-c2nnc3ccc(-c4cccc(N)c4)nn23)cc(OC)c1OC.
What is the InChIKey of 3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The InChIKey is LNCZDPHZLFHURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-26-16-10-13(11-17(27-2)19(16)28-3)20-23-22-18-8-7-15(24-25(18)20)12-5-4-6-14(21)9-12/h4-11H,21H2,1-3H3.
What are the key properties of 3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline has a molecular weight of 377.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline is sourced from PubChem (CID 134134818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).