3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

C24H20FN3O3 — CID 59317115

IUPAC3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1cc(OC)c(-c2n[nH]c(=O)n2-c2ccccc2F)cc1/C=C/c1ccccc1
InChIInChI=1S/C24H20FN3O3/c1-30-21-15-22(31-2)18(14-17(21)13-12-16-8-4-3-5-9-16)23-26-27-24(29)28(23)20-11-7-6-10-19(20)25/h3-15H,1-2H3,(H,27,29)/b13-12+
InChIKeyLYMUAECABAYRFY-OUKQBFOZSA-N
MW417.44 g/mol
LogP4.55
Rot. Bonds6

About 3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 59317115) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID59317115
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1cc(OC)c(-c2n[nH]c(=O)n2-c2ccccc2F)cc1/C=C/c1ccccc1
InChIInChI=1S/C24H20FN3O3/c1-30-21-15-22(31-2)18(14-17(21)13-12-16-8-4-3-5-9-16)23-26-27-24(29)28(23)20-11-7-6-10-19(20)25/h3-15H,1-2H3,(H,27,29)/b13-12+
InChIKeyLYMUAECABAYRFY-OUKQBFOZSA-N
XLogP4.55
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 59317115) is 3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is COc1cc(OC)c(-c2n[nH]c(=O)n2-c2ccccc2F)cc1/C=C/c1ccccc1.
What is the InChIKey of 3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is LYMUAECABAYRFY-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-30-21-15-22(31-2)18(14-17(21)13-12-16-8-4-3-5-9-16)23-26-27-24(29)28(23)20-11-7-6-10-19(20)25/h3-15H,1-2H3,(H,27,29)/b13-12+.
What are the key properties of 3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 417.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethoxy-5-[(E)-2-phenylethenyl]phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 59317115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).