5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol

C20H22N6O3 — CID 162777831

IUPAC5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol
SMILESCO[C@@H]1CC2C[C@H](Oc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)CC1N2
InChIInChI=1S/C20H22N6O3/c1-28-19-7-12-6-14(9-16(19)23-12)29-20-22-10-17(24-25-20)15-3-2-13(8-18(15)27)26-5-4-21-11-26/h2-5,8,10-12,14,16,19,23,27H,6-7,9H2,1H3/t12?,14-,16?,19+/m0/s1
InChIKeyOZXQFRBLDLKXTG-QOCCCRGYSA-N
MW394.44 g/mol
LogP1.72
Rot. Bonds5

About 5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol

5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol (PubChem CID 162777831) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol
PubChem CID162777831
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol
SMILESCO[C@@H]1CC2C[C@H](Oc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)CC1N2
InChIInChI=1S/C20H22N6O3/c1-28-19-7-12-6-14(9-16(19)23-12)29-20-22-10-17(24-25-20)15-3-2-13(8-18(15)27)26-5-4-21-11-26/h2-5,8,10-12,14,16,19,23,27H,6-7,9H2,1H3/t12?,14-,16?,19+/m0/s1
InChIKeyOZXQFRBLDLKXTG-QOCCCRGYSA-N
XLogP1.72
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol with MolForge

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Related Compounds

2-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 175705093
2-[3-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 163959083
2-[3-[[(1S,2R,3R,5S,6S)-2,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777732
2-[3-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777955
2-[3-[[(1S,3S,4S,5R)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778112
2-[3-[[(1S,3S,4S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778146
2-[6-[[(1R,3S,5S,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167360510
2-[3-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777760
2-[3-[[(1S,2R,3R,5S,6R)-2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777701
(1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol
CID 166971503
2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580153
5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol
CID 162777633

Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol (CID 162777831) is 5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol is CO[C@@H]1CC2C[C@H](Oc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)CC1N2.
What is the InChIKey of 5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol?
The InChIKey is OZXQFRBLDLKXTG-QOCCCRGYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-28-19-7-12-6-14(9-16(19)23-12)29-20-22-10-17(24-25-20)15-3-2-13(8-18(15)27)26-5-4-21-11-26/h2-5,8,10-12,14,16,19,23,27H,6-7,9H2,1H3/t12?,14-,16?,19+/m0/s1.
What are the key properties of 5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol?
5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol has a molecular weight of 394.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-yl-2-[3-[[(3S,6R)-6-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 162777831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).