6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C13H19N5O2 — CID 66283817

IUPAC6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCC3CCCCC3CO)nn12
InChIInChI=1S/C13H19N5O2/c19-8-10-4-2-1-3-9(10)7-14-11-5-6-12-15-16-13(20)18(12)17-11/h5-6,9-10,19H,1-4,7-8H2,(H,14,17)(H,16,20)
InChIKeyAZTMMMVOXPICMY-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.63
Rot. Bonds4

About 6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66283817) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66283817
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCC3CCCCC3CO)nn12
InChIInChI=1S/C13H19N5O2/c19-8-10-4-2-1-3-9(10)7-14-11-5-6-12-15-16-13(20)18(12)17-11/h5-6,9-10,19H,1-4,7-8H2,(H,14,17)(H,16,20)
InChIKeyAZTMMMVOXPICMY-UHFFFAOYSA-N
XLogP0.63
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66283817) is 6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NCC3CCCCC3CO)nn12.
What is the InChIKey of 6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is AZTMMMVOXPICMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c19-8-10-4-2-1-3-9(10)7-14-11-5-6-12-15-16-13(20)18(12)17-11/h5-6,9-10,19H,1-4,7-8H2,(H,14,17)(H,16,20).
What are the key properties of 6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 277.33 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66283817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).