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

C9H10BrF2N5O — CID 107489313

IUPAC6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(N(CCBr)CC(F)F)nn12
InChIInChI=1S/C9H10BrF2N5O/c10-3-4-16(5-6(11)12)8-2-1-7-13-14-9(18)17(7)15-8/h1-2,6H,3-5H2,(H,14,18)
InChIKeyXUTRXJNWRKXDQQ-UHFFFAOYSA-N
MW322.11 g/mol
LogP0.88
Rot. Bonds5

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

6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 107489313) has the molecular formula C9H10BrF2N5O and a molecular weight of 322.11 g/mol. Its IUPAC name is 6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID107489313
Molecular FormulaC9H10BrF2N5O
Molecular Weight322.11 g/mol
Exact Mass321.00
IUPAC Name6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(N(CCBr)CC(F)F)nn12
InChIInChI=1S/C9H10BrF2N5O/c10-3-4-16(5-6(11)12)8-2-1-7-13-14-9(18)17(7)15-8/h1-2,6H,3-5H2,(H,14,18)
InChIKeyXUTRXJNWRKXDQQ-UHFFFAOYSA-N
XLogP0.88
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 107489313) is 6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(N(CCBr)CC(F)F)nn12.
What is the InChIKey of 6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is XUTRXJNWRKXDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2N5O/c10-3-4-16(5-6(11)12)8-2-1-7-13-14-9(18)17(7)15-8/h1-2,6H,3-5H2,(H,14,18).
What are the key properties of 6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 322.11 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 107489313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).