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

C15H14ClN5O2 — CID 20855164

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

3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid (PubChem CID 20855164) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
• PubChem CID: 20855164
• Molecular Formula: C15H14ClN5O2
• Molecular Weight: 331.76 g/mol
• Exact Mass: 331.08
• IUPAC Name: 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
• SMILES: O=C(O)CCc1nnc2ccc(NCc3ccccc3Cl)nn12
• InChI: InChI=1S/C15H14ClN5O2/c16-11-4-2-1-3-10(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)
• InChIKey: QWFHFVCKWMRKLQ-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 92.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.76
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?

The IUPAC name of 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid (CID 20855164) is 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid.

What is the SMILES notation for 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?

The canonical SMILES for 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid is O=C(O)CCc1nnc2ccc(NCc3ccccc3Cl)nn12.

What is the InChIKey of 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?

The InChIKey is QWFHFVCKWMRKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c16-11-4-2-1-3-10(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-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?

3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid has a molecular weight of 331.76 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 20855164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).