2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol

C₂₀H₂₁N₅O₂ — CID 154988058

About 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol

2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol (PubChem CID 154988058) has the molecular formula C₂₀H₂₁N₅O₂ and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
• PubChem CID: 154988058
• Molecular Formula: C₂₀H₂₁N₅O₂
• Molecular Weight: 363.42 g/mol
• Exact Mass: 363.17
• IUPAC Name: 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
• SMILES: Oc1cc(-c2cn[nH]n2)ccc1-c1ccc(OC2C[C@H]3CC[C@@H](C2)C3)nn1
• InChI: InChI=1S/C20H21N5O2/c26-19-10-14(18-11-21-25-23-18)3-4-16(19)17-5-6-20(24-22-17)27-15-8-12-1-2-13(7-12)9-15/h3-6,10-13,15,26H,1-2,7-9H2,(H,21,23,25)/t12-,13+,15?
• InChIKey: PJOAGHIIMWGRIR-NNQSOWQGSA-N
• XLogP: 3.59
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.42
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol?

The IUPAC name of 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol (CID 154988058) is 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol.

What is the SMILES notation for 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol?

The canonical SMILES for 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol is Oc1cc(-c2cn[nH]n2)ccc1-c1ccc(OC2C[C@H]3CC[C@@H](C2)C3)nn1.

What is the InChIKey of 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol?

The InChIKey is PJOAGHIIMWGRIR-NNQSOWQGSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-19-10-14(18-11-21-25-23-18)3-4-16(19)17-5-6-20(24-22-17)27-15-8-12-1-2-13(7-12)9-15/h3-6,10-13,15,26H,1-2,7-9H2,(H,21,23,25)/t12-,13+,15?.

What are the key properties of 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol?

2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol has a molecular weight of 363.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol is sourced from PubChem (CID 154988058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154988058 — identifiers, structure, computed properties (public domain)

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