methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate

C14H12N4O3 — CID 869724

IUPACmethyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc3nnc(C)n3n2)cc1
InChIInChI=1S/C14H12N4O3/c1-9-15-16-12-7-8-13(17-18(9)12)21-11-5-3-10(4-6-11)14(19)20-2/h3-8H,1-2H3
InChIKeyZFJNTJGKTCSSSN-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.01
Rot. Bonds3

About methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate

methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate (PubChem CID 869724) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate
PubChem CID869724
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Namemethyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc3nnc(C)n3n2)cc1
InChIInChI=1S/C14H12N4O3/c1-9-15-16-12-7-8-13(17-18(9)12)21-11-5-3-10(4-6-11)14(19)20-2/h3-8H,1-2H3
InChIKeyZFJNTJGKTCSSSN-UHFFFAOYSA-N
XLogP2.01
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate 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 methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate?
The IUPAC name of methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate (CID 869724) is methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate.
What is the SMILES notation for methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate?
The canonical SMILES for methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate is COC(=O)c1ccc(Oc2ccc3nnc(C)n3n2)cc1.
What is the InChIKey of methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate?
The InChIKey is ZFJNTJGKTCSSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-9-15-16-12-7-8-13(17-18(9)12)21-11-5-3-10(4-6-11)14(19)20-2/h3-8H,1-2H3.
What are the key properties of methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate?
methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate has a molecular weight of 284.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoate is sourced from PubChem (CID 869724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).