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

C9H14N4O2 — CID 854683

IUPAC6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(N2CCCCCC2)c(=O)[nH]1
InChIInChI=1S/C9H14N4O2/c14-8-7(11-12-9(15)10-8)13-5-3-1-2-4-6-13/h1-6H2,(H2,10,12,14,15)
InChIKeyADFWTFIHAKNDCQ-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.16
Rot. Bonds1

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

6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 854683) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione
PubChem CID854683
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(N2CCCCCC2)c(=O)[nH]1
InChIInChI=1S/C9H14N4O2/c14-8-7(11-12-9(15)10-8)13-5-3-1-2-4-6-13/h1-6H2,(H2,10,12,14,15)
InChIKeyADFWTFIHAKNDCQ-UHFFFAOYSA-N
XLogP-0.16
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione (CID 854683) is 6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(N2CCCCCC2)c(=O)[nH]1.
What is the InChIKey of 6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is ADFWTFIHAKNDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c14-8-7(11-12-9(15)10-8)13-5-3-1-2-4-6-13/h1-6H2,(H2,10,12,14,15).
What are the key properties of 6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione?
6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 210.24 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 854683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).