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

C15H28N4O3 — CID 68809959

IUPAC4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1c(=O)c(NCCCCO)nn(C)c1=O
InChIInChI=1S/C15H28N4O3/c1-3-4-5-6-8-11-19-14(21)13(16-10-7-9-12-20)17-18(2)15(19)22/h20H,3-12H2,1-2H3,(H,16,17)
InChIKeyMHMODKNEXUILKN-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.10
Rot. Bonds11

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

4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione (PubChem CID 68809959) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione
PubChem CID68809959
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Name4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione
SMILESCCCCCCCn1c(=O)c(NCCCCO)nn(C)c1=O
InChIInChI=1S/C15H28N4O3/c1-3-4-5-6-8-11-19-14(21)13(16-10-7-9-12-20)17-18(2)15(19)22/h20H,3-12H2,1-2H3,(H,16,17)
InChIKeyMHMODKNEXUILKN-UHFFFAOYSA-N
XLogP1.10
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.10
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 4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione (CID 68809959) is 4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione is CCCCCCCn1c(=O)c(NCCCCO)nn(C)c1=O.
What is the InChIKey of 4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is MHMODKNEXUILKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-3-4-5-6-8-11-19-14(21)13(16-10-7-9-12-20)17-18(2)15(19)22/h20H,3-12H2,1-2H3,(H,16,17).
What are the key properties of 4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione?
4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 312.41 g/mol, XLogP of 1.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-6-(4-hydroxybutylamino)-2-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68809959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).