2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione

C8H13N3O5 — CID 123414124

IUPAC2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione
SMILESCC(O)C(CO)OCn1ncc(=O)[nH]c1=O
InChIInChI=1S/C8H13N3O5/c1-5(13)6(3-12)16-4-11-8(15)10-7(14)2-9-11/h2,5-6,12-13H,3-4H2,1H3,(H,10,14,15)
InChIKeyHECDYEJQQZKCOL-UHFFFAOYSA-N
MW231.21 g/mol
LogP-2.35
Rot. Bonds5

About 2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione

2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 123414124) has the molecular formula C8H13N3O5 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID123414124
Molecular FormulaC8H13N3O5
Molecular Weight231.21 g/mol
Exact Mass231.09
IUPAC Name2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione
SMILESCC(O)C(CO)OCn1ncc(=O)[nH]c1=O
InChIInChI=1S/C8H13N3O5/c1-5(13)6(3-12)16-4-11-8(15)10-7(14)2-9-11/h2,5-6,12-13H,3-4H2,1H3,(H,10,14,15)
InChIKeyHECDYEJQQZKCOL-UHFFFAOYSA-N
XLogP-2.35
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 5-2.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione (CID 123414124) is 2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione is CC(O)C(CO)OCn1ncc(=O)[nH]c1=O.
What is the InChIKey of 2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is HECDYEJQQZKCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O5/c1-5(13)6(3-12)16-4-11-8(15)10-7(14)2-9-11/h2,5-6,12-13H,3-4H2,1H3,(H,10,14,15).
What are the key properties of 2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione?
2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 231.21 g/mol, XLogP of -2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxybutan-2-yloxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 123414124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).