ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate

C15H22N6O2 — CID 155778760

IUPACethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1nnc2ccc(N3CCN(C)CC3)nn12
InChIInChI=1S/C15H22N6O2/c1-3-23-15(22)7-6-13-17-16-12-4-5-14(18-21(12)13)20-10-8-19(2)9-11-20/h4-5H,3,6-11H2,1-2H3
InChIKeyIQEFLIUZPGZKJP-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.37
Rot. Bonds5

About ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate

ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate (PubChem CID 155778760) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate
PubChem CID155778760
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Nameethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1nnc2ccc(N3CCN(C)CC3)nn12
InChIInChI=1S/C15H22N6O2/c1-3-23-15(22)7-6-13-17-16-12-4-5-14(18-21(12)13)20-10-8-19(2)9-11-20/h4-5H,3,6-11H2,1-2H3
InChIKeyIQEFLIUZPGZKJP-UHFFFAOYSA-N
XLogP0.37
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,2,4-Triazolo(4,3-b)pyridazine, 3-methyl-6-(4-morpholinyl)-
CID 869626
3-Methyl-6-(4-methylpiperazin-1-yl)[1,2,4]triazolo[4,3-b]pyridazine
CID 869844
Ethyl 1-{3-[6-(4-methylpiperidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanoyl}piperidine-4-carboxylate
CID 20903685
1-[3-(Trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylic acid
CID 16227291
N-(3-ethoxypropyl)-3-(6-piperidin-1-yl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20956883
Ethyl 1-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoyl]piperidine-4-carboxylate
CID 20956964
Piperazine-1-carboxylic acid, 4-(3-trifluoromethyl-1,2,4-triazolo[4,3-b]pyridazin-6-yl)-, ethyl ester
CID 631256
1-{[1,2,4]Triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxylic acid
CID 25528774
1-(3-Isopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxylic acid
CID 28284502
1-{3-Ethyl-[1,2,4]triazolo[4,3-B]pyridazin-6-YL}-4-methylpiperazine
CID 53016938
1-Methyl-4-[3-(propan-2-YL)-[1,2,4]triazolo[4,3-B]pyridazin-6-YL]piperazine
CID 53016942
3-(6-(Pyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid
CID 6625203

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate?
The IUPAC name of ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate (CID 155778760) is ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate is CCOC(=O)CCc1nnc2ccc(N3CCN(C)CC3)nn12.
What is the InChIKey of ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate?
The InChIKey is IQEFLIUZPGZKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-3-23-15(22)7-6-13-17-16-12-4-5-14(18-21(12)13)20-10-8-19(2)9-11-20/h4-5H,3,6-11H2,1-2H3.
What are the key properties of ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate?
ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate has a molecular weight of 318.38 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate is sourced from PubChem (CID 155778760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).