7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid

C12H20N4O4 — CID 43646838

IUPAC7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid
SMILESCn1nc(NCCCCCCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C12H20N4O4/c1-15-11(19)10(14-16(2)12(15)20)13-8-6-4-3-5-7-9(17)18/h3-8H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyJZDZDIUWOFMMNT-UHFFFAOYSA-N
MW284.32 g/mol
LogP-0.07
Rot. Bonds8

About 7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid

7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid (PubChem CID 43646838) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid
PubChem CID43646838
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid
SMILESCn1nc(NCCCCCCC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C12H20N4O4/c1-15-11(19)10(14-16(2)12(15)20)13-8-6-4-3-5-7-9(17)18/h3-8H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyJZDZDIUWOFMMNT-UHFFFAOYSA-N
XLogP-0.07
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-0.07
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 7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid?
The IUPAC name of 7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid (CID 43646838) is 7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid is Cn1nc(NCCCCCCC(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of 7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid?
The InChIKey is JZDZDIUWOFMMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-15-11(19)10(14-16(2)12(15)20)13-8-6-4-3-5-7-9(17)18/h3-8H2,1-2H3,(H,13,14)(H,17,18).
What are the key properties of 7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid?
7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid has a molecular weight of 284.32 g/mol, XLogP of -0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]heptanoic acid is sourced from PubChem (CID 43646838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).