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

C24H20FN3O3 — CID 89097151

IUPAC3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESC=C(c1ccccc1)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(OC)cc1OC
InChIInChI=1S/C24H20FN3O3/c1-15(16-9-5-4-6-10-16)17-13-18(22(31-3)14-21(17)30-2)23-26-27-24(29)28(23)20-12-8-7-11-19(20)25/h4-14H,1H2,2-3H3,(H,27,29)
InChIKeyMASQUTCNAIXUTC-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.45
Rot. Bonds6

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

3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 89097151) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID89097151
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESC=C(c1ccccc1)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(OC)cc1OC
InChIInChI=1S/C24H20FN3O3/c1-15(16-9-5-4-6-10-16)17-13-18(22(31-3)14-21(17)30-2)23-26-27-24(29)28(23)20-12-8-7-11-19(20)25/h4-14H,1H2,2-3H3,(H,27,29)
InChIKeyMASQUTCNAIXUTC-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 89097151) is 3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is C=C(c1ccccc1)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(OC)cc1OC.
What is the InChIKey of 3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is MASQUTCNAIXUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-15(16-9-5-4-6-10-16)17-13-18(22(31-3)14-21(17)30-2)23-26-27-24(29)28(23)20-12-8-7-11-19(20)25/h4-14H,1H2,2-3H3,(H,27,29).
What are the key properties of 3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-[2,4-dimethoxy-5-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 417.44 g/mol, XLogP of 4.45, 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-(1-phenylethenyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 89097151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).