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

C15H19N3O5 — CID 5275342

IUPAC2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(Cc2nn(COC(CO)CO)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H19N3O5/c1-10-2-4-11(5-3-10)6-13-14(21)16-15(22)18(17-13)9-23-12(7-19)8-20/h2-5,12,19-20H,6-9H2,1H3,(H,16,21,22)
InChIKeyHNNPLZJKOWJZCL-UHFFFAOYSA-N
MW321.33 g/mol
LogP-0.84
Rot. Bonds7

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

2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione (PubChem CID 5275342) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
PubChem CID5275342
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(Cc2nn(COC(CO)CO)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H19N3O5/c1-10-2-4-11(5-3-10)6-13-14(21)16-15(22)18(17-13)9-23-12(7-19)8-20/h2-5,12,19-20H,6-9H2,1H3,(H,16,21,22)
InChIKeyHNNPLZJKOWJZCL-UHFFFAOYSA-N
XLogP-0.84
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione (CID 5275342) is 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione is Cc1ccc(Cc2nn(COC(CO)CO)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is HNNPLZJKOWJZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-10-2-4-11(5-3-10)6-13-14(21)16-15(22)18(17-13)9-23-12(7-19)8-20/h2-5,12,19-20H,6-9H2,1H3,(H,16,21,22).
What are the key properties of 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione?
2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 321.33 g/mol, XLogP of -0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 5275342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).