2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione

C13H24N4O3 — CID 68811747

IUPAC2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1nc(NCCO)c(=O)n(C)c1=O
InChIInChI=1S/C13H24N4O3/c1-3-4-5-6-7-9-17-13(20)16(2)12(19)11(15-17)14-8-10-18/h18H,3-10H2,1-2H3,(H,14,15)
InChIKeyPZRZSMPVBAHEPJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.32
Rot. Bonds9

About 2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione

2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 68811747) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID68811747
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1nc(NCCO)c(=O)n(C)c1=O
InChIInChI=1S/C13H24N4O3/c1-3-4-5-6-7-9-17-13(20)16(2)12(19)11(15-17)14-8-10-18/h18H,3-10H2,1-2H3,(H,14,15)
InChIKeyPZRZSMPVBAHEPJ-UHFFFAOYSA-N
XLogP0.32
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione (CID 68811747) is 2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione is CCCCCCCn1nc(NCCO)c(=O)n(C)c1=O.
What is the InChIKey of 2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is PZRZSMPVBAHEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-3-4-5-6-7-9-17-13(20)16(2)12(19)11(15-17)14-8-10-18/h18H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione?
2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 284.36 g/mol, XLogP of 0.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-(2-hydroxyethylamino)-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68811747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).