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

C13H19N5O2 — CID 66282646

IUPAC6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC1CCC(O)(CNc2ccc3n[nH]c(=O)n3n2)CC1
InChIInChI=1S/C13H19N5O2/c1-9-4-6-13(20,7-5-9)8-14-10-2-3-11-15-16-12(19)18(11)17-10/h2-3,9,20H,4-8H2,1H3,(H,14,17)(H,16,19)
InChIKeyNYRBUBLUEZWLSD-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.77
Rot. Bonds3

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

6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66282646) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66282646
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC1CCC(O)(CNc2ccc3n[nH]c(=O)n3n2)CC1
InChIInChI=1S/C13H19N5O2/c1-9-4-6-13(20,7-5-9)8-14-10-2-3-11-15-16-12(19)18(11)17-10/h2-3,9,20H,4-8H2,1H3,(H,14,17)(H,16,19)
InChIKeyNYRBUBLUEZWLSD-UHFFFAOYSA-N
XLogP0.77
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
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-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66282646) is 6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC1CCC(O)(CNc2ccc3n[nH]c(=O)n3n2)CC1.
What is the InChIKey of 6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is NYRBUBLUEZWLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-9-4-6-13(20,7-5-9)8-14-10-2-3-11-15-16-12(19)18(11)17-10/h2-3,9,20H,4-8H2,1H3,(H,14,17)(H,16,19).
What are the key properties of 6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[(1-hydroxy-4-methylcyclohexyl)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, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66282646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).