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

C7H12N4O2 — CID 43410707

IUPAC6-(butylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCCCCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H12N4O2/c1-2-3-4-8-5-6(12)9-7(13)11-10-5/h2-4H2,1H3,(H,8,10)(H2,9,11,12,13)
InChIKeyVTGNPJSYSXEWIY-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.33
Rot. Bonds4

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

6-(butylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 43410707) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 6-(butylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(butylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID43410707
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name6-(butylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCCCCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H12N4O2/c1-2-3-4-8-5-6(12)9-7(13)11-10-5/h2-4H2,1H3,(H,8,10)(H2,9,11,12,13)
InChIKeyVTGNPJSYSXEWIY-UHFFFAOYSA-N
XLogP-0.33
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.33
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-(butylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(butylamino)-2H-1,2,4-triazine-3,5-dione (CID 43410707) is 6-(butylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(butylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(butylamino)-2H-1,2,4-triazine-3,5-dione is CCCCNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-(butylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is VTGNPJSYSXEWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-2-3-4-8-5-6(12)9-7(13)11-10-5/h2-4H2,1H3,(H,8,10)(H2,9,11,12,13).
What are the key properties of 6-(butylamino)-2H-1,2,4-triazine-3,5-dione?
6-(butylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 184.20 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 43410707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).