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

C7H10N4O4 — CID 43646810

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H10N4O4/c1-3(2-4(12)13)8-5-6(14)9-7(15)11-10-5/h3H,2H2,1H3,(H,8,10)(H,12,13)(H2,9,11,14,15)
InChIKeyCERNRKNOKJJWCW-UHFFFAOYSA-N
MW214.18 g/mol
LogP-1.27
Rot. Bonds4

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid (PubChem CID 43646810) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid
PubChem CID43646810
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H10N4O4/c1-3(2-4(12)13)8-5-6(14)9-7(15)11-10-5/h3H,2H2,1H3,(H,8,10)(H,12,13)(H2,9,11,14,15)
InChIKeyCERNRKNOKJJWCW-UHFFFAOYSA-N
XLogP-1.27
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid (CID 43646810) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid is CC(CC(=O)O)Nc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid?
The InChIKey is CERNRKNOKJJWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O4/c1-3(2-4(12)13)8-5-6(14)9-7(15)11-10-5/h3H,2H2,1H3,(H,8,10)(H,12,13)(H2,9,11,14,15).
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid has a molecular weight of 214.18 g/mol, XLogP of -1.27, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid is sourced from PubChem (CID 43646810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).