6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C14H22N6O — CID 66281497

IUPAC6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)NCC1CCCCN1c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C14H22N6O/c1-10(2)15-9-11-5-3-4-8-19(11)13-7-6-12-16-17-14(21)20(12)18-13/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,17,21)
InChIKeyOQJINUFIJUTPKA-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.77
Rot. Bonds4

About 6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66281497) has the molecular formula C14H22N6O and a molecular weight of 290.37 g/mol. Its IUPAC name is 6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66281497
Molecular FormulaC14H22N6O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)NCC1CCCCN1c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C14H22N6O/c1-10(2)15-9-11-5-3-4-8-19(11)13-7-6-12-16-17-14(21)20(12)18-13/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,17,21)
InChIKeyOQJINUFIJUTPKA-UHFFFAOYSA-N
XLogP0.77
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66281497) is 6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC(C)NCC1CCCCN1c1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is OQJINUFIJUTPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O/c1-10(2)15-9-11-5-3-4-8-19(11)13-7-6-12-16-17-14(21)20(12)18-13/h6-7,10-11,15H,3-5,8-9H2,1-2H3,(H,17,21).
What are the key properties of 6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 290.37 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66281497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).