3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

C23H23ClN6O2 — CID 20957372

IUPAC3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCc2nnc3ccc(NCc4ccc(Cl)cc4)nn23)c1
InChIInChI=1S/C23H23ClN6O2/c1-32-19-4-2-3-17(13-19)15-26-23(31)12-11-22-28-27-21-10-9-20(29-30(21)22)25-14-16-5-7-18(24)8-6-16/h2-10,13H,11-12,14-15H2,1H3,(H,25,29)(H,26,31)
InChIKeyNIXLLZYCIOXAOR-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.65
Rot. Bonds9

About 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 20957372) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID20957372
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCc2nnc3ccc(NCc4ccc(Cl)cc4)nn23)c1
InChIInChI=1S/C23H23ClN6O2/c1-32-19-4-2-3-17(13-19)15-26-23(31)12-11-22-28-27-21-10-9-20(29-30(21)22)25-14-16-5-7-18(24)8-6-16/h2-10,13H,11-12,14-15H2,1H3,(H,25,29)(H,26,31)
InChIKeyNIXLLZYCIOXAOR-UHFFFAOYSA-N
XLogP3.65
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide
CID 20957358
3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20957119
3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide
CID 20957347
3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide
CID 20881402
3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 20957275
N-(4-methoxyphenyl)-3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20957149
3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 20903617
3-[6-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20903932
3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957622
3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488187
N-[(4-chlorophenyl)methyl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 9042472
N-[(4-methoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903861

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide (CID 20957372) is 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)CCc2nnc3ccc(NCc4ccc(Cl)cc4)nn23)c1.
What is the InChIKey of 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is NIXLLZYCIOXAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-32-19-4-2-3-17(13-19)15-26-23(31)12-11-22-28-27-21-10-9-20(29-30(21)22)25-14-16-5-7-18(24)8-6-16/h2-10,13H,11-12,14-15H2,1H3,(H,25,29)(H,26,31).
What are the key properties of 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 450.93 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 20957372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).