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

C20H21N5O2 — CID 154988058

IUPAC2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]n2)ccc1-c1ccc(OC2C[C@H]3CC[C@@H](C2)C3)nn1
InChIInChI=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?
InChIKeyPJOAGHIIMWGRIR-NNQSOWQGSA-N
MW363.42 g/mol
LogP3.59
Rot. Bonds4

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 Name2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
PubChem CID154988058
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-[6-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]oxy]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]n2)ccc1-c1ccc(OC2C[C@H]3CC[C@@H](C2)C3)nn1
InChIInChI=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?
InChIKeyPJOAGHIIMWGRIR-NNQSOWQGSA-N
XLogP3.59
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).