2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

C22H23F2N5O — CID 167305369

IUPAC2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESCC[C@@]1(C)C[C@H](F)C/C(=C\c2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)[C@@H]1F
InChIInChI=1S/C22H23F2N5O/c1-3-22(2)11-15(23)8-14(20(22)24)9-16-12-26-21(28-27-16)18-5-4-17(10-19(18)30)29-7-6-25-13-29/h4-7,9-10,12-13,15,20,30H,3,8,11H2,1-2H3/b14-9+/t15-,20+,22+/m1/s1
InChIKeyZRVONVZHQXIOPC-JFXFDMHTSA-N
MW411.46 g/mol
LogP4.70
Rot. Bonds4

About 2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 167305369) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID167305369
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESCC[C@@]1(C)C[C@H](F)C/C(=C\c2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)[C@@H]1F
InChIInChI=1S/C22H23F2N5O/c1-3-22(2)11-15(23)8-14(20(22)24)9-16-12-26-21(28-27-16)18-5-4-17(10-19(18)30)29-7-6-25-13-29/h4-7,9-10,12-13,15,20,30H,3,8,11H2,1-2H3/b14-9+/t15-,20+,22+/m1/s1
InChIKeyZRVONVZHQXIOPC-JFXFDMHTSA-N
XLogP4.70
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

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-[(Z)-[2-fluoro-5-(methylamino)cyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305211
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-[(E)-[(2S)-2-fluorocyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167306028
2-[6-[(1S,2R,5S)-5-ethyl-2-fluoro-5-methylcyclohexyl]oxy-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305899
2-[6-[(Z)-4-azaspiro[2.5]octan-7-ylidenemethyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 155047408
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-[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
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
5-imidazol-1-yl-2-[6-[[(1S,3R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]phenol
CID 166580362
2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777960

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 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) is 2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is CC[C@@]1(C)C[C@H](F)C/C(=C\c2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)[C@@H]1F.
What is the InChIKey of 2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is ZRVONVZHQXIOPC-JFXFDMHTSA-N. The full InChI is InChI=1S/C22H23F2N5O/c1-3-22(2)11-15(23)8-14(20(22)24)9-16-12-26-21(28-27-16)18-5-4-17(10-19(18)30)29-7-6-25-13-29/h4-7,9-10,12-13,15,20,30H,3,8,11H2,1-2H3/b14-9+/t15-,20+,22+/m1/s1.
What are the key properties of 2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 411.46 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-[(2R,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 167305369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).