6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione

C9H16N4O3 — CID 103858533

IUPAC6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione
SMILESCC(CO)CCCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H16N4O3/c1-6(5-14)3-2-4-10-7-8(15)11-9(16)13-12-7/h6,14H,2-5H2,1H3,(H,10,12)(H2,11,13,15,16)
InChIKeyRCKYBUIQBUFUAU-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.72
Rot. Bonds6

About 6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione

6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 103858533) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione
PubChem CID103858533
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione
SMILESCC(CO)CCCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H16N4O3/c1-6(5-14)3-2-4-10-7-8(15)11-9(16)13-12-7/h6,14H,2-5H2,1H3,(H,10,12)(H2,11,13,15,16)
InChIKeyRCKYBUIQBUFUAU-UHFFFAOYSA-N
XLogP-0.72
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.72
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-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione (CID 103858533) is 6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione is CC(CO)CCCNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is RCKYBUIQBUFUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-6(5-14)3-2-4-10-7-8(15)11-9(16)13-12-7/h6,14H,2-5H2,1H3,(H,10,12)(H2,11,13,15,16).
What are the key properties of 6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione?
6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 228.25 g/mol, XLogP of -0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-hydroxy-4-methylpentyl)amino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 103858533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).