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

C13H19N5O2 — CID 115693930

IUPAC6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCC3(CO)CCCCC3)nn12
InChIInChI=1S/C13H19N5O2/c19-9-13(6-2-1-3-7-13)8-14-10-4-5-11-15-16-12(20)18(11)17-10/h4-5,19H,1-3,6-9H2,(H,14,17)(H,16,20)
InChIKeyLHFQFKGODFRFOY-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.77
Rot. Bonds4

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

6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 115693930) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID115693930
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCC3(CO)CCCCC3)nn12
InChIInChI=1S/C13H19N5O2/c19-9-13(6-2-1-3-7-13)8-14-10-4-5-11-15-16-12(20)18(11)17-10/h4-5,19H,1-3,6-9H2,(H,14,17)(H,16,20)
InChIKeyLHFQFKGODFRFOY-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 115693930) is 6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NCC3(CO)CCCCC3)nn12.
What is the InChIKey of 6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is LHFQFKGODFRFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c19-9-13(6-2-1-3-7-13)8-14-10-4-5-11-15-16-12(20)18(11)17-10/h4-5,19H,1-3,6-9H2,(H,14,17)(H,16,20).
What are the key properties of 6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[[1-(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 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 115693930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).