2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one

C25H25BrN4O2 — CID 10117413

IUPAC2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one
SMILESCN(C)CCOc1ccccc1C1=NN(c2ccccc2Br)C(=O)N(c2ccccc2)C1
InChIInChI=1S/C25H25BrN4O2/c1-28(2)16-17-32-24-15-9-6-12-20(24)22-18-29(19-10-4-3-5-11-19)25(31)30(27-22)23-14-8-7-13-21(23)26/h3-15H,16-18H2,1-2H3
InChIKeyDRBZLUTUNILDFX-UHFFFAOYSA-N
MW493.41 g/mol
LogP5.24
Rot. Bonds7

About 2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one

2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one (PubChem CID 10117413) has the molecular formula C25H25BrN4O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one
PubChem CID10117413
Molecular FormulaC25H25BrN4O2
Molecular Weight493.41 g/mol
Exact Mass492.12
IUPAC Name2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one
SMILESCN(C)CCOc1ccccc1C1=NN(c2ccccc2Br)C(=O)N(c2ccccc2)C1
InChIInChI=1S/C25H25BrN4O2/c1-28(2)16-17-32-24-15-9-6-12-20(24)22-18-29(19-10-4-3-5-11-19)25(31)30(27-22)23-14-8-7-13-21(23)26/h3-15H,16-18H2,1-2H3
InChIKeyDRBZLUTUNILDFX-UHFFFAOYSA-N
XLogP5.24
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one?
The IUPAC name of 2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one (CID 10117413) is 2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one.
What is the SMILES notation for 2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one?
The canonical SMILES for 2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one is CN(C)CCOc1ccccc1C1=NN(c2ccccc2Br)C(=O)N(c2ccccc2)C1.
What is the InChIKey of 2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one?
The InChIKey is DRBZLUTUNILDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O2/c1-28(2)16-17-32-24-15-9-6-12-20(24)22-18-29(19-10-4-3-5-11-19)25(31)30(27-22)23-14-8-7-13-21(23)26/h3-15H,16-18H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one?
2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one has a molecular weight of 493.41 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-6-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenyl-5H-1,2,4-triazin-3-one is sourced from PubChem (CID 10117413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).