6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione

C9H14N4O3 — CID 61020153

IUPAC6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCC2CCCOC2)c(=O)[nH]1
InChIInChI=1S/C9H14N4O3/c14-8-7(12-13-9(15)11-8)10-4-6-2-1-3-16-5-6/h6H,1-5H2,(H,10,12)(H2,11,13,14,15)
InChIKeyDAQKTJZEEDHBIH-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.70
Rot. Bonds3

About 6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione

6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 61020153) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID61020153
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCC2CCCOC2)c(=O)[nH]1
InChIInChI=1S/C9H14N4O3/c14-8-7(12-13-9(15)11-8)10-4-6-2-1-3-16-5-6/h6H,1-5H2,(H,10,12)(H2,11,13,14,15)
InChIKeyDAQKTJZEEDHBIH-UHFFFAOYSA-N
XLogP-0.70
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione (CID 61020153) is 6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCC2CCCOC2)c(=O)[nH]1.
What is the InChIKey of 6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is DAQKTJZEEDHBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c14-8-7(12-13-9(15)11-8)10-4-6-2-1-3-16-5-6/h6H,1-5H2,(H,10,12)(H2,11,13,14,15).
What are the key properties of 6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 226.24 g/mol, XLogP of -0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 61020153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).