6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione

C13H15N3O3 — CID 25198979

IUPAC6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESCCOCn1nc(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C13H15N3O3/c1-2-19-9-16-13(18)14-12(17)11(15-16)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,17,18)
InChIKeyYTJCVFDTPYIWQQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.52
Rot. Bonds5

About 6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione

6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 25198979) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID25198979
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESCCOCn1nc(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C13H15N3O3/c1-2-19-9-16-13(18)14-12(17)11(15-16)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,17,18)
InChIKeyYTJCVFDTPYIWQQ-UHFFFAOYSA-N
XLogP0.52
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione (CID 25198979) is 6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione is CCOCn1nc(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is YTJCVFDTPYIWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-19-9-16-13(18)14-12(17)11(15-16)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,17,18).
What are the key properties of 6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione?
6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 261.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(ethoxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 25198979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).