2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione

C14H17N3O6 — CID 5271011

IUPAC2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COC(CO)CO)nc1Cc1ccc(O)cc1
InChIInChI=1S/C14H17N3O6/c18-6-11(7-19)23-8-17-14(22)15-13(21)12(16-17)5-9-1-3-10(20)4-2-9/h1-4,11,18-20H,5-8H2,(H,15,21,22)
InChIKeyOZJDDOHGODFBSR-UHFFFAOYSA-N
MW323.31 g/mol
LogP-1.44
Rot. Bonds7

About 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione

2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione (PubChem CID 5271011) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione
PubChem CID5271011
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(COC(CO)CO)nc1Cc1ccc(O)cc1
InChIInChI=1S/C14H17N3O6/c18-6-11(7-19)23-8-17-14(22)15-13(21)12(16-17)5-9-1-3-10(20)4-2-9/h1-4,11,18-20H,5-8H2,(H,15,21,22)
InChIKeyOZJDDOHGODFBSR-UHFFFAOYSA-N
XLogP-1.44
TPSA137.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione (CID 5271011) is 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(COC(CO)CO)nc1Cc1ccc(O)cc1.
What is the InChIKey of 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is OZJDDOHGODFBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c18-6-11(7-19)23-8-17-14(22)15-13(21)12(16-17)5-9-1-3-10(20)4-2-9/h1-4,11,18-20H,5-8H2,(H,15,21,22).
What are the key properties of 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione?
2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 323.31 g/mol, XLogP of -1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-hydroxyphenyl)methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 5271011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).