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

C11H18N4O2 — CID 113222241

IUPAC6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCCC2CCCC2)c(=O)[nH]1
InChIInChI=1S/C11H18N4O2/c16-10-9(14-15-11(17)13-10)12-7-3-6-8-4-1-2-5-8/h8H,1-7H2,(H,12,14)(H2,13,15,16,17)
InChIKeyMCZONVCYLCWRHR-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.84
Rot. Bonds5

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

6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 113222241) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID113222241
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCCC2CCCC2)c(=O)[nH]1
InChIInChI=1S/C11H18N4O2/c16-10-9(14-15-11(17)13-10)12-7-3-6-8-4-1-2-5-8/h8H,1-7H2,(H,12,14)(H2,13,15,16,17)
InChIKeyMCZONVCYLCWRHR-UHFFFAOYSA-N
XLogP0.84
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione (CID 113222241) is 6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCCCC2CCCC2)c(=O)[nH]1.
What is the InChIKey of 6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is MCZONVCYLCWRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c16-10-9(14-15-11(17)13-10)12-7-3-6-8-4-1-2-5-8/h8H,1-7H2,(H,12,14)(H2,13,15,16,17).
What are the key properties of 6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione?
6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 238.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclopentylpropylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 113222241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).