6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione

C12H13N3O3 — CID 82554311

IUPAC6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
SMILESCCOc1ccc(Cc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H13N3O3/c1-2-18-9-5-3-8(4-6-9)7-10-11(16)13-12(17)15-14-10/h3-6H,2,7H2,1H3,(H2,13,15,16,17)
InChIKeyBGWITSYUJVRDJH-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.45
Rot. Bonds4

About 6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione

6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 82554311) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID82554311
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
SMILESCCOc1ccc(Cc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H13N3O3/c1-2-18-9-5-3-8(4-6-9)7-10-11(16)13-12(17)15-14-10/h3-6H,2,7H2,1H3,(H2,13,15,16,17)
InChIKeyBGWITSYUJVRDJH-UHFFFAOYSA-N
XLogP0.45
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethoxyphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554724
N-(4-ethoxyphenyl)-2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135844786
6-[(4-fluorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 82554304
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 135686517
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
5-[4-[(4-ethoxyphenyl)methyl]phenyl]-1H-pyrazole
CID 90323208
N-(4-ethoxyphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760293
1-ethoxy-4-[(4-propoxyphenyl)methyl]benzene
CID 21338136
4-ethoxy-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide
CID 69045819
4-amino-6-[(4-ethoxyphenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 96708253
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one
CID 53417824

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione (CID 82554311) is 6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione is CCOc1ccc(Cc2n[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is BGWITSYUJVRDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-18-9-5-3-8(4-6-9)7-10-11(16)13-12(17)15-14-10/h3-6H,2,7H2,1H3,(H2,13,15,16,17).
What are the key properties of 6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 247.25 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 82554311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).