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

C12H13N3O4 — CID 82554305

IUPAC6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
SMILESCOc1cccc(Cc2n[nH]c(=O)[nH]c2=O)c1OC
InChIInChI=1S/C12H13N3O4/c1-18-9-5-3-4-7(10(9)19-2)6-8-11(16)13-12(17)15-14-8/h3-5H,6H2,1-2H3,(H2,13,15,16,17)
InChIKeyRWEPABCGDZEWOE-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.07
Rot. Bonds4

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

6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 82554305) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID82554305
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
SMILESCOc1cccc(Cc2n[nH]c(=O)[nH]c2=O)c1OC
InChIInChI=1S/C12H13N3O4/c1-18-9-5-3-4-7(10(9)19-2)6-8-11(16)13-12(17)15-14-8/h3-5H,6H2,1-2H3,(H2,13,15,16,17)
InChIKeyRWEPABCGDZEWOE-UHFFFAOYSA-N
XLogP0.07
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 98713221
6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 82554977
4-benzyl-5-methoxy-2H-phthalazin-1-one
CID 58763958
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
6-[(4-ethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
CID 82554311
3-(2,3-dimethoxyphenyl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106521195
1-(2-azidoethyl)-2,3-dimethoxybenzene
CID 150478771
2-(2-methoxyphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734356
trimethylsilyl 2-(2,3-dimethoxyphenyl)acetate
CID 553370
azanium 5-[(2-methoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate
CID 44660539

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione (CID 82554305) is 6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione is COc1cccc(Cc2n[nH]c(=O)[nH]c2=O)c1OC.
What is the InChIKey of 6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is RWEPABCGDZEWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-18-9-5-3-4-7(10(9)19-2)6-8-11(16)13-12(17)15-14-8/h3-5H,6H2,1-2H3,(H2,13,15,16,17).
What are the key properties of 6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione?
6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 263.25 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 82554305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).