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

C9H16N4O3 — CID 103918219

IUPAC6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCCCCCO)c(=O)[nH]1
InChIInChI=1S/C9H16N4O3/c14-6-4-2-1-3-5-10-7-8(15)11-9(16)13-12-7/h14H,1-6H2,(H,10,12)(H2,11,13,15,16)
InChIKeyFEOQRXVTBZWHKK-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.58
Rot. Bonds7

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

6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 103918219) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID103918219
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCCCCCO)c(=O)[nH]1
InChIInChI=1S/C9H16N4O3/c14-6-4-2-1-3-5-10-7-8(15)11-9(16)13-12-7/h14H,1-6H2,(H,10,12)(H2,11,13,15,16)
InChIKeyFEOQRXVTBZWHKK-UHFFFAOYSA-N
XLogP-0.58
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione (CID 103918219) is 6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCCCCCCO)c(=O)[nH]1.
What is the InChIKey of 6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is FEOQRXVTBZWHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c14-6-4-2-1-3-5-10-7-8(15)11-9(16)13-12-7/h14H,1-6H2,(H,10,12)(H2,11,13,15,16).
What are the key properties of 6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione?
6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 228.25 g/mol, XLogP of -0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxyhexylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 103918219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).