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

C12H16N6O2 — CID 29182468

IUPACethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C12H16N6O2/c1-2-20-12(19)17-7-5-16(6-8-17)11-4-3-10-14-13-9-18(10)15-11/h3-4,9H,2,5-8H2,1H3
InChIKeySMEWVFQTWYFKQU-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.40
Rot. Bonds2

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

ethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate (PubChem CID 29182468) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
PubChem CID29182468
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Nameethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C12H16N6O2/c1-2-20-12(19)17-7-5-16(6-8-17)11-4-3-10-14-13-9-18(10)15-11/h3-4,9H,2,5-8H2,1H3
InChIKeySMEWVFQTWYFKQU-UHFFFAOYSA-N
XLogP0.40
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate (CID 29182468) is ethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of ethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate?
The InChIKey is SMEWVFQTWYFKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-2-20-12(19)17-7-5-16(6-8-17)11-4-3-10-14-13-9-18(10)15-11/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate?
ethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 29182468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).