6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C13H19N5O — CID 66283615

IUPAC6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC1(C)CCC(Nc2ccc3n[nH]c(=O)n3n2)CC1
InChIInChI=1S/C13H19N5O/c1-13(2)7-5-9(6-8-13)14-10-3-4-11-15-16-12(19)18(11)17-10/h3-4,9H,5-8H2,1-2H3,(H,14,17)(H,16,19)
InChIKeyBVGJIYKIMHPMTG-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.80
Rot. Bonds2

About 6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66283615) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66283615
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC1(C)CCC(Nc2ccc3n[nH]c(=O)n3n2)CC1
InChIInChI=1S/C13H19N5O/c1-13(2)7-5-9(6-8-13)14-10-3-4-11-15-16-12(19)18(11)17-10/h3-4,9H,5-8H2,1-2H3,(H,14,17)(H,16,19)
InChIKeyBVGJIYKIMHPMTG-UHFFFAOYSA-N
XLogP1.80
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66283615) is 6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC1(C)CCC(Nc2ccc3n[nH]c(=O)n3n2)CC1.
What is the InChIKey of 6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is BVGJIYKIMHPMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-13(2)7-5-9(6-8-13)14-10-3-4-11-15-16-12(19)18(11)17-10/h3-4,9H,5-8H2,1-2H3,(H,14,17)(H,16,19).
What are the key properties of 6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 261.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,4-dimethylcyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66283615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).