2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione

C24H20FN3O3 — CID 90036431

IUPAC2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(CCc2ccc(-c3ccccc3F)cc2)nc1OCc1ccccc1
InChIInChI=1S/C24H20FN3O3/c25-21-9-5-4-8-20(21)19-12-10-17(11-13-19)14-15-28-24(30)26-22(29)23(27-28)31-16-18-6-2-1-3-7-18/h1-13H,14-16H2,(H,26,29,30)
InChIKeyPEYKDSBNUNTIAK-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.56
Rot. Bonds7

About 2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione

2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione (PubChem CID 90036431) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione
PubChem CID90036431
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(CCc2ccc(-c3ccccc3F)cc2)nc1OCc1ccccc1
InChIInChI=1S/C24H20FN3O3/c25-21-9-5-4-8-20(21)19-12-10-17(11-13-19)14-15-28-24(30)26-22(29)23(27-28)31-16-18-6-2-1-3-7-18/h1-13H,14-16H2,(H,26,29,30)
InChIKeyPEYKDSBNUNTIAK-UHFFFAOYSA-N
XLogP3.56
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione (CID 90036431) is 2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(CCc2ccc(-c3ccccc3F)cc2)nc1OCc1ccccc1.
What is the InChIKey of 2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione?
The InChIKey is PEYKDSBNUNTIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c25-21-9-5-4-8-20(21)19-12-10-17(11-13-19)14-15-28-24(30)26-22(29)23(27-28)31-16-18-6-2-1-3-7-18/h1-13H,14-16H2,(H,26,29,30).
What are the key properties of 2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione?
2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione has a molecular weight of 417.44 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-fluorophenyl)phenyl]ethyl]-6-phenylmethoxy-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 90036431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).