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

C23H22FN5O — CID 24852675

IUPAC5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole
SMILESCOc1cc(/C=C/c2n[nH]c(C(C)c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22FN5O/c1-15-13-29(14-25-15)20-10-4-17(12-21(20)30-3)5-11-22-26-23(28-27-22)16(2)18-6-8-19(24)9-7-18/h4-14,16H,1-3H3,(H,26,27,28)/b11-5+
InChIKeyCRJMPGQRVVAATK-VZUCSPMQSA-N
MW403.46 g/mol
LogP4.77
Rot. Bonds6

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

5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole (PubChem CID 24852675) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole
PubChem CID24852675
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole
SMILESCOc1cc(/C=C/c2n[nH]c(C(C)c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22FN5O/c1-15-13-29(14-25-15)20-10-4-17(12-21(20)30-3)5-11-22-26-23(28-27-22)16(2)18-6-8-19(24)9-7-18/h4-14,16H,1-3H3,(H,26,27,28)/b11-5+
InChIKeyCRJMPGQRVVAATK-VZUCSPMQSA-N
XLogP4.77
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole (CID 24852675) is 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methoxy-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-methoxy-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-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole is COc1cc(/C=C/c2n[nH]c(C(C)c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole?
The InChIKey is CRJMPGQRVVAATK-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-15-13-29(14-25-15)20-10-4-17(12-21(20)30-3)5-11-22-26-23(28-27-22)16(2)18-6-8-19(24)9-7-18/h4-14,16H,1-3H3,(H,26,27,28)/b11-5+.
What are the key properties of 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole?
5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole has a molecular weight of 403.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)ethyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 24852675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).