2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol

C20H23N7O — CID 154983358

About 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol

2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol (PubChem CID 154983358) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
• PubChem CID: 154983358
• Molecular Formula: C20H23N7O
• Molecular Weight: 377.45 g/mol
• Exact Mass: 377.20
• IUPAC Name: 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
• SMILES: CN(c1ccc(-c2ccc(-c3cn[nH]n3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
• InChI: InChI=1S/C20H23N7O/c1-27(15-9-13-3-4-14(10-15)22-13)20-7-6-17(23-25-20)16-5-2-12(8-19(16)28)18-11-21-26-24-18/h2,5-8,11,13-15,22,28H,3-4,9-10H2,1H3,(H,21,24,26)/t13-,14+,15?
• InChIKey: IEAYZZFSLJDTLK-YIONKMFJSA-N
• XLogP: 2.35
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.45
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol?

The IUPAC name of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol (CID 154983358) is 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol.

What is the SMILES notation for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol?

The canonical SMILES for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol is CN(c1ccc(-c2ccc(-c3cn[nH]n3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2.

What is the InChIKey of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol?

The InChIKey is IEAYZZFSLJDTLK-YIONKMFJSA-N. The full InChI is InChI=1S/C20H23N7O/c1-27(15-9-13-3-4-14(10-15)22-13)20-7-6-17(23-25-20)16-5-2-12(8-19(16)28)18-11-21-26-24-18/h2,5-8,11,13-15,22,28H,3-4,9-10H2,1H3,(H,21,24,26)/t13-,14+,15?.

What are the key properties of 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol?

2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol has a molecular weight of 377.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol is sourced from PubChem (CID 154983358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).