5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole

C23H22FN5O — CID 24852678

IUPAC5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole
SMILESCOc1cc(/C=C/c2nc(Cc3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22FN5O/c1-16-14-29(15-25-16)20-10-6-17(12-21(20)30-3)7-11-22-26-23(28(2)27-22)13-18-4-8-19(24)9-5-18/h4-12,14-15H,13H2,1-3H3/b11-7+
InChIKeyVDSFTXQHCCCDJS-YRNVUSSQSA-N
MW403.46 g/mol
LogP4.22
Rot. Bonds6

About 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole

5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole (PubChem CID 24852678) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole
PubChem CID24852678
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole
SMILESCOc1cc(/C=C/c2nc(Cc3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22FN5O/c1-16-14-29(15-25-16)20-10-6-17(12-21(20)30-3)7-11-22-26-23(28(2)27-22)13-18-4-8-19(24)9-5-18/h4-12,14-15H,13H2,1-3H3/b11-7+
InChIKeyVDSFTXQHCCCDJS-YRNVUSSQSA-N
XLogP4.22
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

E-2212
CID 46854987
US10399974, Example 56
CID 118348985
1-((1,2-diphenyl-1H-imidazol-4-yl)methyl)-4-(2-methoxyphenyl)piperazine
CID 10025385
2-{(E)-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]vinyl}-4-phenyl-1H-imidazole
CID 24852225
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-4-phenylimidazole
CID 24852226
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine
CID 24852452
3-[1-(4-fluorophenyl)ethyl]-5-{(E)-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]vinyl}-4H-[1,2,4]triazole
CID 24852675
2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)styryl)-1H-benzo[d]imidazole
CID 25004449
1-[(3,5-Dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole
CID 25125138
4-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]triazole
CID 25125139
[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 25144288
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
CID 25145553

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole (CID 24852678) is 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole is COc1cc(/C=C/c2nc(Cc3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole?
The InChIKey is VDSFTXQHCCCDJS-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-16-14-29(15-25-16)20-10-6-17(12-21(20)30-3)7-11-22-26-23(28(2)27-22)13-18-4-8-19(24)9-5-18/h4-12,14-15H,13H2,1-3H3/b11-7+.
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole?
5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole has a molecular weight of 403.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 24852678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).