N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C23H17FN6O — CID 133274479

About N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133274479) has the molecular formula C23H17FN6O and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

• Compound Name: N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• PubChem CID: 133274479
• Molecular Formula: C23H17FN6O
• Molecular Weight: 412.43 g/mol
• Exact Mass: 412.14
• IUPAC Name: N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• SMILES: Fc1cc(CNc2ccc3nnc(-c4ccccc4)n3n2)ccc1Oc1cccnc1
• InChI: InChI=1S/C23H17FN6O/c24-19-13-16(8-9-20(19)31-18-7-4-12-25-15-18)14-26-21-10-11-22-27-28-23(30(22)29-21)17-5-2-1-3-6-17/h1-13,15H,14H2,(H,26,29)
• InChIKey: MRXBLJBWETXKNL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 77.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.43
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The IUPAC name of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133274479) is N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

What is the SMILES notation for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The canonical SMILES for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Fc1cc(CNc2ccc3nnc(-c4ccccc4)n3n2)ccc1Oc1cccnc1.

What is the InChIKey of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The InChIKey is MRXBLJBWETXKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O/c24-19-13-16(8-9-20(19)31-18-7-4-12-25-15-18)14-26-21-10-11-22-27-28-23(30(22)29-21)17-5-2-1-3-6-17/h1-13,15H,14H2,(H,26,29).

What are the key properties of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 412.43 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133274479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).