[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate

C12H17N3O5 — CID 164541112

IUPAC[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1CCC(n2ncc(=O)[nH]c2=O)O1
InChIInChI=1S/C12H17N3O5/c1-7(2)11(17)19-6-8-3-4-10(20-8)15-12(18)14-9(16)5-13-15/h5,7-8,10H,3-4,6H2,1-2H3,(H,14,16,18)
InChIKeyCXVNSOBOXUDCLN-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.19
Rot. Bonds4

About [5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate

[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 164541112) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is [5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID164541112
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1CCC(n2ncc(=O)[nH]c2=O)O1
InChIInChI=1S/C12H17N3O5/c1-7(2)11(17)19-6-8-3-4-10(20-8)15-12(18)14-9(16)5-13-15/h5,7-8,10H,3-4,6H2,1-2H3,(H,14,16,18)
InChIKeyCXVNSOBOXUDCLN-UHFFFAOYSA-N
XLogP-0.19
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate (CID 164541112) is [5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1CCC(n2ncc(=O)[nH]c2=O)O1.
What is the InChIKey of [5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is CXVNSOBOXUDCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(2)11(17)19-6-8-3-4-10(20-8)15-12(18)14-9(16)5-13-15/h5,7-8,10H,3-4,6H2,1-2H3,(H,14,16,18).
What are the key properties of [5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate?
[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 283.28 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 164541112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).