6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C8H9F2N5O2 — CID 113462842

IUPAC6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCC(F)(F)CO)nn12
InChIInChI=1S/C8H9F2N5O2/c9-8(10,4-16)3-11-5-1-2-6-12-13-7(17)15(6)14-5/h1-2,16H,3-4H2,(H,11,14)(H,13,17)
InChIKeyGABMKQARWLJLTP-UHFFFAOYSA-N
MW245.19 g/mol
LogP-0.54
Rot. Bonds4

About 6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 113462842) has the molecular formula C8H9F2N5O2 and a molecular weight of 245.19 g/mol. Its IUPAC name is 6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID113462842
Molecular FormulaC8H9F2N5O2
Molecular Weight245.19 g/mol
Exact Mass245.07
IUPAC Name6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCC(F)(F)CO)nn12
InChIInChI=1S/C8H9F2N5O2/c9-8(10,4-16)3-11-5-1-2-6-12-13-7(17)15(6)14-5/h1-2,16H,3-4H2,(H,11,14)(H,13,17)
InChIKeyGABMKQARWLJLTP-UHFFFAOYSA-N
XLogP-0.54
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 113462842) is 6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NCC(F)(F)CO)nn12.
What is the InChIKey of 6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is GABMKQARWLJLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N5O2/c9-8(10,4-16)3-11-5-1-2-6-12-13-7(17)15(6)14-5/h1-2,16H,3-4H2,(H,11,14)(H,13,17).
What are the key properties of 6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 245.19 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 113462842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).