2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

C24H28FN5O — CID 167305198

IUPAC2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESCCC[C@]1(C)CCC[C@@H](F)/C(=C/c2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)C1
InChIInChI=1S/C24H28FN5O/c1-3-8-24(2)9-4-5-21(25)17(14-24)12-18-15-27-23(29-28-18)20-7-6-19(13-22(20)31)30-11-10-26-16-30/h6-7,10-13,15-16,21,31H,3-5,8-9,14H2,1-2H3/b17-12+/t21-,24-/m1/s1
InChIKeyGMSKTBMMYMREIJ-UPPDIJBNSA-N
MW421.52 g/mol
LogP5.53
Rot. Bonds5

About 2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol

2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (PubChem CID 167305198) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
PubChem CID167305198
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
SMILESCCC[C@]1(C)CCC[C@@H](F)/C(=C/c2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)C1
InChIInChI=1S/C24H28FN5O/c1-3-8-24(2)9-4-5-21(25)17(14-24)12-18-15-27-23(29-28-18)20-7-6-19(13-22(20)31)30-11-10-26-16-30/h6-7,10-13,15-16,21,31H,3-5,8-9,14H2,1-2H3/b17-12+/t21-,24-/m1/s1
InChIKeyGMSKTBMMYMREIJ-UPPDIJBNSA-N
XLogP5.53
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[6-[(E)-[(2S)-2-fluorocyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167306028
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,3S,5S)-3-ethyl-2,5-difluoro-3-methylcyclohexylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305369
2-[6-[(Z)-4-azaspiro[2.5]octan-7-ylidenemethyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 155047408
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-[(E)-[(2R)-2-fluorocyclopentylidene]methyl]-1,2,4-triazin-3-yl]-5-(5-methyltetrazol-2-yl)phenol
CID 167305315
2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778036
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
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
5-imidazol-1-yl-2-[6-[1-(2,2,6,6-tetramethylpiperidin-4-yl)ethenyl]-1,2,4-triazin-3-yl]phenol
CID 155047259
5-imidazol-1-yl-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 155047262

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol (CID 167305198) is 2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is CCC[C@]1(C)CCC[C@@H](F)/C(=C/c2cnc(-c3ccc(-n4ccnc4)cc3O)nn2)C1.
What is the InChIKey of 2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
The InChIKey is GMSKTBMMYMREIJ-UPPDIJBNSA-N. The full InChI is InChI=1S/C24H28FN5O/c1-3-8-24(2)9-4-5-21(25)17(14-24)12-18-15-27-23(29-28-18)20-7-6-19(13-22(20)31)30-11-10-26-16-30/h6-7,10-13,15-16,21,31H,3-5,8-9,14H2,1-2H3/b17-12+/t21-,24-/m1/s1.
What are the key properties of 2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol?
2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol has a molecular weight of 421.52 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 167305198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).