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

C24H24FN5O — CID 24852783

IUPAC3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole
SMILESCOc1cc(/C=C/c2nnc(C(C)c3ccc(F)cc3)n2C)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24FN5O/c1-16-14-30(15-26-16)21-11-5-18(13-22(21)31-4)6-12-23-27-28-24(29(23)3)17(2)19-7-9-20(25)10-8-19/h5-15,17H,1-4H3/b12-6+
InChIKeyRPIXHXMQDHJZHP-WUXMJOGZSA-N
MW417.49 g/mol
LogP4.78
Rot. Bonds6

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

3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole (PubChem CID 24852783) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole
PubChem CID24852783
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole
SMILESCOc1cc(/C=C/c2nnc(C(C)c3ccc(F)cc3)n2C)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24FN5O/c1-16-14-30(15-26-16)21-11-5-18(13-22(21)31-4)6-12-23-27-28-24(29(23)3)17(2)19-7-9-20(25)10-8-19/h5-15,17H,1-4H3/b12-6+
InChIKeyRPIXHXMQDHJZHP-WUXMJOGZSA-N
XLogP4.78
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole (CID 24852783) is 3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole is COc1cc(/C=C/c2nnc(C(C)c3ccc(F)cc3)n2C)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole?
The InChIKey is RPIXHXMQDHJZHP-WUXMJOGZSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-16-14-30(15-26-16)21-11-5-18(13-22(21)31-4)6-12-23-27-28-24(29(23)3)17(2)19-7-9-20(25)10-8-19/h5-15,17H,1-4H3/b12-6+.
What are the key properties of 3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole?
3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole has a molecular weight of 417.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethyl]-5-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 24852783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).