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

C14H17N3O5 — CID 5271007

IUPAC6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COC(CO)CO)nc1Cc1ccccc1
InChIInChI=1S/C14H17N3O5/c18-7-11(8-19)22-9-17-14(21)15-13(20)12(16-17)6-10-4-2-1-3-5-10/h1-5,11,18-19H,6-9H2,(H,15,20,21)
InChIKeyGEFDMVAWSICWOJ-UHFFFAOYSA-N
MW307.31 g/mol
LogP-1.15
Rot. Bonds7

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

6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 5271007) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID5271007
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COC(CO)CO)nc1Cc1ccccc1
InChIInChI=1S/C14H17N3O5/c18-7-11(8-19)22-9-17-14(21)15-13(20)12(16-17)6-10-4-2-1-3-5-10/h1-5,11,18-19H,6-9H2,(H,15,20,21)
InChIKeyGEFDMVAWSICWOJ-UHFFFAOYSA-N
XLogP-1.15
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-Ethoxymethyl-5-phenyl-6-azauracil
CID 25198978
5-Benzyl-1-ethoxymethyl-6-azauracil
CID 25198979
5-Benzyl-1-(2-methylallyloxymethyl)-6-azauracil
CID 129706530
1-[(1-Azido-3-hydroxy-2-propoxy)methyl]-5-phenyl-6-azauracil
CID 453458
1-[(1-Azido-3-hydroxy-2-propoxy)methyl]-5-benzyl-6-azauracil
CID 453459
6-Benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione
CID 5271005
6-[(4-Chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione
CID 5271010
6-[(4-Chlorophenyl)methyl]-2-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-1,2,4-triazine-3,5-dione
CID 5271012
2-[[2-Hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-(p-tolylmethyl)-1,2,4-triazine-3,5-dione
CID 5275342
2-(2-Hydroxyethoxymethyl)-6-(p-tolylmethyl)-1,2,4-triazine-3,5-dione
CID 5275346
2'-Deoxy-5-phenyl-6-azauridine
CID 137333556
6-[(4-Fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione
CID 82554376

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione (CID 5271007) is 6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(COC(CO)CO)nc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is GEFDMVAWSICWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c18-7-11(8-19)22-9-17-14(21)15-13(20)12(16-17)6-10-4-2-1-3-5-10/h1-5,11,18-19H,6-9H2,(H,15,20,21).
What are the key properties of 6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 307.31 g/mol, XLogP of -1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 5271007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).