3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine

C15H17ClN4 — CID 81100557

IUPAC3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClc1ccc2nnc(C3C4CC5CC(C4)CC3C5)n2n1
InChIInChI=1S/C15H17ClN4/c16-12-1-2-13-17-18-15(20(13)19-12)14-10-4-8-3-9(6-10)7-11(14)5-8/h1-2,8-11,14H,3-7H2
InChIKeyYUXSANWZWLZXFM-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.32
Rot. Bonds1

About 3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine

3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 81100557) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID81100557
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClc1ccc2nnc(C3C4CC5CC(C4)CC3C5)n2n1
InChIInChI=1S/C15H17ClN4/c16-12-1-2-13-17-18-15(20(13)19-12)14-10-4-8-3-9(6-10)7-11(14)5-8/h1-2,8-11,14H,3-7H2
InChIKeyYUXSANWZWLZXFM-UHFFFAOYSA-N
XLogP3.32
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine (CID 81100557) is 3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine is Clc1ccc2nnc(C3C4CC5CC(C4)CC3C5)n2n1.
What is the InChIKey of 3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is YUXSANWZWLZXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c16-12-1-2-13-17-18-15(20(13)19-12)14-10-4-8-3-9(6-10)7-11(14)5-8/h1-2,8-11,14H,3-7H2.
What are the key properties of 3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 288.78 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 81100557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).