2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

C21H24FN5O2 — CID 167305899

IUPAC2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESCC[C@@]1(C)CC[C@@H](F)[C@@H](Oc2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)C1
InChIInChI=1S/C21H24FN5O2/c1-3-21(2)7-6-16(22)18(11-21)29-19-12-24-20(26-25-19)15-5-4-14(10-17(15)28)27-9-8-23-13-27/h4-5,8-10,12-13,16,18,28H,3,6-7,11H2,1-2H3/t16-,18+,21+/m1/s1
InChIKeySDPWWPNDTHHBMM-MMOPVJDHSA-N
MW397.45 g/mol
LogP4.12
Rot. Bonds5

About 2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 167305899) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID167305899
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESCC[C@@]1(C)CC[C@@H](F)[C@@H](Oc2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)C1
InChIInChI=1S/C21H24FN5O2/c1-3-21(2)7-6-16(22)18(11-21)29-19-12-24-20(26-25-19)15-5-4-14(10-17(15)28)27-9-8-23-13-27/h4-5,8-10,12-13,16,18,28H,3,6-7,11H2,1-2H3/t16-,18+,21+/m1/s1
InChIKeySDPWWPNDTHHBMM-MMOPVJDHSA-N
XLogP4.12
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[[(1S,2R,3R,5S,6R)-5-deuterio-2,6-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579901
2-[6-[[(1R,2S,3S,5R)-6,6-difluoro-2-methoxy-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580513
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
2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305369
2-[6-[[(1R,2S,3S,6R)-6-ethyl-2-fluoro-3,6-dimethylcycloheptyl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 174035755
2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305198
2-[6-[[(1R,3R,4S,5S)-4-fluoro-1,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370147
2-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368224
5-imidazol-1-yl-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 155047262
5-imidazol-1-yl-2-[6-[1-(2,2,6,6-tetramethylpiperidin-4-yl)ethenyl]-1,2,4-triazin-3-yl]phenol
CID 155047259
2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579956
2-[6-[1-[(1R,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]ethenyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167306030

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (CID 167305899) is 2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is CC[C@@]1(C)CC[C@@H](F)[C@@H](Oc2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)C1.
What is the InChIKey of 2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is SDPWWPNDTHHBMM-MMOPVJDHSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-3-21(2)7-6-16(22)18(11-21)29-19-12-24-20(26-25-19)15-5-4-14(10-17(15)28)27-9-8-23-13-27/h4-5,8-10,12-13,16,18,28H,3,6-7,11H2,1-2H3/t16-,18+,21+/m1/s1.
What are the key properties of 2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 397.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 167305899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).