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

C12H17N5O2 — CID 66283816

IUPAC6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCC3CCCC3CO)nn12
InChIInChI=1S/C12H17N5O2/c18-7-9-3-1-2-8(9)6-13-10-4-5-11-14-15-12(19)17(11)16-10/h4-5,8-9,18H,1-3,6-7H2,(H,13,16)(H,15,19)
InChIKeyVWQOMIRQQHXAGU-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.24
Rot. Bonds4

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

6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66283816) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66283816
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCC3CCCC3CO)nn12
InChIInChI=1S/C12H17N5O2/c18-7-9-3-1-2-8(9)6-13-10-4-5-11-14-15-12(19)17(11)16-10/h4-5,8-9,18H,1-3,6-7H2,(H,13,16)(H,15,19)
InChIKeyVWQOMIRQQHXAGU-UHFFFAOYSA-N
XLogP0.24
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66283816) is 6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NCC3CCCC3CO)nn12.
What is the InChIKey of 6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is VWQOMIRQQHXAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c18-7-9-3-1-2-8(9)6-13-10-4-5-11-14-15-12(19)17(11)16-10/h4-5,8-9,18H,1-3,6-7H2,(H,13,16)(H,15,19).
What are the key properties of 6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 263.30 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66283816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).