2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione

C23H18FN3O2 — CID 171781817

IUPAC2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(-c2cccc(F)c2)nn(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C23H18FN3O2/c24-20-13-7-12-19(14-20)21-22(28)26(15-17-8-3-1-4-9-17)23(29)27(25-21)16-18-10-5-2-6-11-18/h1-14H,15-16H2
InChIKeyMGARHPWIWDAQNB-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.31
Rot. Bonds5

About 2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione

2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione (PubChem CID 171781817) has the molecular formula C23H18FN3O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione
PubChem CID171781817
Molecular FormulaC23H18FN3O2
Molecular Weight387.41 g/mol
Exact Mass387.14
IUPAC Name2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(-c2cccc(F)c2)nn(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C23H18FN3O2/c24-20-13-7-12-19(14-20)21-22(28)26(15-17-8-3-1-4-9-17)23(29)27(25-21)16-18-10-5-2-6-11-18/h1-14H,15-16H2
InChIKeyMGARHPWIWDAQNB-UHFFFAOYSA-N
XLogP3.31
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-acetyl-N-(2-acetyl-6-benzyl-7-oxo-3-phenyl-3H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide
CID 70695838
2-benzyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]-6-phenylpyridazin-3-one
CID 44408031
1-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-phenylethanone
CID 2925641
2,4-Bisbenzyl-6-methyl-1,2,4-triazine-3,5-dione
CID 3991796
[(3R)-3,6-bis(4-fluorophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-phenylmethanone
CID 155937377
2-(2-fluorobenzyl)-4,6-diphenylpyridazin-3(2H)-one
CID 1869417
2-[(4-Fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one
CID 3531130
2-[[1-(3,4-Difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 16669540
2-[[1-(4-Fluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 16669883
2-[[1-(2,4-Difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 16669888
2-[[1-(2,6-Difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 16670000
2-[[1-(3-Fluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 16670104

Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione (CID 171781817) is 2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione is O=c1c(-c2cccc(F)c2)nn(Cc2ccccc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is MGARHPWIWDAQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2/c24-20-13-7-12-19(14-20)21-22(28)26(15-17-8-3-1-4-9-17)23(29)27(25-21)16-18-10-5-2-6-11-18/h1-14H,15-16H2.
What are the key properties of 2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione?
2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 387.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-6-(3-fluorophenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 171781817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).