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

C18H22N6O — CID 7207669

IUPACN-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCCCCNc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1
InChIInChI=1S/C18H22N6O/c1-2-3-12-19-15-9-10-16-21-22-17(24(16)23-15)11-13-20-18(25)14-7-5-4-6-8-14/h4-10H,2-3,11-13H2,1H3,(H,19,23)(H,20,25)
InChIKeyITTURYXOEPLSPN-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.31
Rot. Bonds8

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

N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 7207669) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID7207669
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC NameN-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCCCCNc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1
InChIInChI=1S/C18H22N6O/c1-2-3-12-19-15-9-10-16-21-22-17(24(16)23-15)11-13-20-18(25)14-7-5-4-6-8-14/h4-10H,2-3,11-13H2,1H3,(H,19,23)(H,20,25)
InChIKeyITTURYXOEPLSPN-UHFFFAOYSA-N
XLogP2.31
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
CID 43957630
N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
CID 43957703
N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957668
N-[2-[6-(ethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-fluorobenzamide
CID 43957796
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
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-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562817
2-fluoro-N-[2-[6-(2-hydroxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957783
N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide
CID 7207571
N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide
CID 43957658
N-[2-[6-[2-(4-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957619

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 7207669) is N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is CCCCNc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1.
What is the InChIKey of N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is ITTURYXOEPLSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-2-3-12-19-15-9-10-16-21-22-17(24(16)23-15)11-13-20-18(25)14-7-5-4-6-8-14/h4-10H,2-3,11-13H2,1H3,(H,19,23)(H,20,25).
What are the key properties of N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 338.42 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 7207669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).