N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide

C22H22N6O — CID 43957668

IUPACN-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCc2nnc3ccc(NCc4ccccc4)nn23)c1
InChIInChI=1S/C22H22N6O/c1-16-6-5-9-18(14-16)22(29)23-13-12-21-26-25-20-11-10-19(27-28(20)21)24-15-17-7-3-2-4-8-17/h2-11,14H,12-13,15H2,1H3,(H,23,29)(H,24,27)
InChIKeyJQXMWGRYOPDADC-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.02
Rot. Bonds7

About N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide

N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide (PubChem CID 43957668) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
PubChem CID43957668
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC NameN-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCc2nnc3ccc(NCc4ccccc4)nn23)c1
InChIInChI=1S/C22H22N6O/c1-16-6-5-9-18(14-16)22(29)23-13-12-21-26-25-20-11-10-19(27-28(20)21)24-15-17-7-3-2-4-8-17/h2-11,14H,12-13,15H2,1H3,(H,23,29)(H,24,27)
InChIKeyJQXMWGRYOPDADC-UHFFFAOYSA-N
XLogP3.02
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957646
N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957698
N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957686
N-[2-[6-[2-(4-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957619
3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957622
N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 7207669
3-fluoro-N-[2-[6-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957577
N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide
CID 43957658
N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide
CID 7207571
3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957589
N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide
CID 52903854
N-[2-[6-(ethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-fluorobenzamide
CID 43957796

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide (CID 43957668) is N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCc2nnc3ccc(NCc4ccccc4)nn23)c1.
What is the InChIKey of N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide?
The InChIKey is JQXMWGRYOPDADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-16-6-5-9-18(14-16)22(29)23-13-12-21-26-25-20-11-10-19(27-28(20)21)24-15-17-7-3-2-4-8-17/h2-11,14H,12-13,15H2,1H3,(H,23,29)(H,24,27).
What are the key properties of N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide?
N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 386.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 43957668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).