ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate

C19H22N6O2 — CID 5307246

IUPACethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C19H22N6O2/c1-2-27-19(26)24-12-10-15(11-13-24)20-16-8-9-17-21-22-18(25(17)23-16)14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3,(H,20,23)
InChIKeyTUKZYKWROKQDBO-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.82
Rot. Bonds4

About ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate

ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate (PubChem CID 5307246) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate
PubChem CID5307246
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Nameethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C19H22N6O2/c1-2-27-19(26)24-12-10-15(11-13-24)20-16-8-9-17-21-22-18(25(17)23-16)14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3,(H,20,23)
InChIKeyTUKZYKWROKQDBO-UHFFFAOYSA-N
XLogP2.82
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate (CID 5307246) is ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc3nnc(-c4ccccc4)n3n2)CC1.
What is the InChIKey of ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate?
The InChIKey is TUKZYKWROKQDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-2-27-19(26)24-12-10-15(11-13-24)20-16-8-9-17-21-22-18(25(17)23-16)14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate has a molecular weight of 366.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 5307246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).