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

C11H17N5O2 — CID 66281862

IUPAC6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCC(CC)(CO)Nc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C11H17N5O2/c1-3-11(4-2,7-17)12-8-5-6-9-13-14-10(18)16(9)15-8/h5-6,17H,3-4,7H2,1-2H3,(H,12,15)(H,14,18)
InChIKeyQKCHGOYAHDFTMZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.38
Rot. Bonds5

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

6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66281862) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66281862
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCC(CC)(CO)Nc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C11H17N5O2/c1-3-11(4-2,7-17)12-8-5-6-9-13-14-10(18)16(9)15-8/h5-6,17H,3-4,7H2,1-2H3,(H,12,15)(H,14,18)
InChIKeyQKCHGOYAHDFTMZ-UHFFFAOYSA-N
XLogP0.38
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66281862) is 6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCC(CC)(CO)Nc1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is QKCHGOYAHDFTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-3-11(4-2,7-17)12-8-5-6-9-13-14-10(18)16(9)15-8/h5-6,17H,3-4,7H2,1-2H3,(H,12,15)(H,14,18).
What are the key properties of 6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 251.29 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)pentan-3-ylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66281862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).