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

C23H22FN5 — CID 58259658

IUPAC5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole
SMILESCc1cn(-c2ccc(/C=C/c3n[nH]c(C(C)c4ccc(F)cc4)n3)cc2C)cn1
InChIInChI=1S/C23H22FN5/c1-15-12-18(4-10-21(15)29-13-16(2)25-14-29)5-11-22-26-23(28-27-22)17(3)19-6-8-20(24)9-7-19/h4-14,17H,1-3H3,(H,26,27,28)/b11-5+
InChIKeyWGHQDYLIULZHAE-VZUCSPMQSA-N
MW387.46 g/mol
LogP5.07
Rot. Bonds5

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

5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole (PubChem CID 58259658) has the molecular formula C23H22FN5 and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole
PubChem CID58259658
Molecular FormulaC23H22FN5
Molecular Weight387.46 g/mol
Exact Mass387.19
IUPAC Name5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole
SMILESCc1cn(-c2ccc(/C=C/c3n[nH]c(C(C)c4ccc(F)cc4)n3)cc2C)cn1
InChIInChI=1S/C23H22FN5/c1-15-12-18(4-10-21(15)29-13-16(2)25-14-29)5-11-22-26-23(28-27-22)17(3)19-6-8-20(24)9-7-19/h4-14,17H,1-3H3,(H,26,27,28)/b11-5+
InChIKeyWGHQDYLIULZHAE-VZUCSPMQSA-N
XLogP5.07
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ag-24322
CID 135413565
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471730
6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471832
6-fluoro-3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471924
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471936
Triazole
CID 2764127
N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methyl-1H-imidazol-2-yl)ethanamine
CID 16192409
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methyl-1,2,4-triazol-3-yl)indole
CID 71508712
2-(4-(4-fluorophenyl)-5-(1H-indazol-5-yl)-1H-imidazol-1-yl)-N,N-dimethylethanamine
CID 25165279
3-[(2-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine
CID 57391080
1-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)imidazo[1,5-a]pyridine
CID 57392864
3-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-1-[(2-fluorophenyl)methyl]imidazo[1,5-a]pyridine
CID 57392865

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole (CID 58259658) is 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole is Cc1cn(-c2ccc(/C=C/c3n[nH]c(C(C)c4ccc(F)cc4)n3)cc2C)cn1.
What is the InChIKey of 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole?
The InChIKey is WGHQDYLIULZHAE-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H22FN5/c1-15-12-18(4-10-21(15)29-13-16(2)25-14-29)5-11-22-26-23(28-27-22)17(3)19-6-8-20(24)9-7-19/h4-14,17H,1-3H3,(H,26,27,28)/b11-5+.
What are the key properties of 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole?
5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole has a molecular weight of 387.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 58259658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).