4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid

C9H14N4O4 — CID 43410473

IUPAC4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid
SMILESCn1nc(NCCCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C9H14N4O4/c1-12-8(16)7(11-13(2)9(12)17)10-5-3-4-6(14)15/h3-5H2,1-2H3,(H,10,11)(H,14,15)
InChIKeyROSIAILMDGSVEX-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.24
Rot. Bonds5

About 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid

4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid (PubChem CID 43410473) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid
PubChem CID43410473
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid
SMILESCn1nc(NCCCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C9H14N4O4/c1-12-8(16)7(11-13(2)9(12)17)10-5-3-4-6(14)15/h3-5H2,1-2H3,(H,10,11)(H,14,15)
InChIKeyROSIAILMDGSVEX-UHFFFAOYSA-N
XLogP-1.24
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.24
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-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid?
The IUPAC name of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid (CID 43410473) is 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid?
The canonical SMILES for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid is Cn1nc(NCCCC(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid?
The InChIKey is ROSIAILMDGSVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-12-8(16)7(11-13(2)9(12)17)10-5-3-4-6(14)15/h3-5H2,1-2H3,(H,10,11)(H,14,15).
What are the key properties of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid?
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid has a molecular weight of 242.23 g/mol, XLogP of -1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid is sourced from PubChem (CID 43410473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).