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

C12H17N5O2 — CID 107407320

IUPAC6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC1(O)CCCN(c2ccc3n[nH]c(=O)n3n2)CC1
InChIInChI=1S/C12H17N5O2/c1-12(19)5-2-7-16(8-6-12)10-4-3-9-13-14-11(18)17(9)15-10/h3-4,19H,2,5-8H2,1H3,(H,14,18)
InChIKeyCJTYNAWCRZFCJR-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.16
Rot. Bonds1

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

6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 107407320) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID107407320
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC1(O)CCCN(c2ccc3n[nH]c(=O)n3n2)CC1
InChIInChI=1S/C12H17N5O2/c1-12(19)5-2-7-16(8-6-12)10-4-3-9-13-14-11(18)17(9)15-10/h3-4,19H,2,5-8H2,1H3,(H,14,18)
InChIKeyCJTYNAWCRZFCJR-UHFFFAOYSA-N
XLogP0.16
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 107407320) is 6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC1(O)CCCN(c2ccc3n[nH]c(=O)n3n2)CC1.
What is the InChIKey of 6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is CJTYNAWCRZFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-12(19)5-2-7-16(8-6-12)10-4-3-9-13-14-11(18)17(9)15-10/h3-4,19H,2,5-8H2,1H3,(H,14,18).
What are the key properties of 6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 263.30 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-4-methylazepan-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 107407320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).