3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid

C15H14FN5O2 — CID 20855162

IUPAC3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
SMILESO=C(O)CCc1nnc2ccc(NCc3ccc(F)cc3)nn12
InChIInChI=1S/C15H14FN5O2/c16-11-3-1-10(2-4-11)9-17-12-5-6-13-18-19-14(21(13)20-12)7-8-15(22)23/h1-6H,7-9H2,(H,17,20)(H,22,23)
InChIKeyAWNSXMXLSMLYTK-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.89
Rot. Bonds6

About 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid

3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid (PubChem CID 20855162) has the molecular formula C15H14FN5O2 and a molecular weight of 315.31 g/mol. Its IUPAC name is 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
PubChem CID20855162
Molecular FormulaC15H14FN5O2
Molecular Weight315.31 g/mol
Exact Mass315.11
IUPAC Name3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
SMILESO=C(O)CCc1nnc2ccc(NCc3ccc(F)cc3)nn12
InChIInChI=1S/C15H14FN5O2/c16-11-3-1-10(2-4-11)9-17-12-5-6-13-18-19-14(21(13)20-12)7-8-15(22)23/h1-6H,7-9H2,(H,17,20)(H,22,23)
InChIKeyAWNSXMXLSMLYTK-UHFFFAOYSA-N
XLogP1.89
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?
The IUPAC name of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid (CID 20855162) is 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?
The canonical SMILES for 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid is O=C(O)CCc1nnc2ccc(NCc3ccc(F)cc3)nn12.
What is the InChIKey of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?
The InChIKey is AWNSXMXLSMLYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O2/c16-11-3-1-10(2-4-11)9-17-12-5-6-13-18-19-14(21(13)20-12)7-8-15(22)23/h1-6H,7-9H2,(H,17,20)(H,22,23).
What are the key properties of 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?
3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid has a molecular weight of 315.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 20855162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).