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

C8H12N4O4 — CID 3554584

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid
SMILESCCCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H12N4O4/c1-2-3-4(7(14)15)9-5-6(13)10-8(16)12-11-5/h4H,2-3H2,1H3,(H,9,11)(H,14,15)(H2,10,12,13,16)
InChIKeyNJYSAXBNWAGIEZ-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.88
Rot. Bonds5

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid (PubChem CID 3554584) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid
PubChem CID3554584
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid
SMILESCCCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H12N4O4/c1-2-3-4(7(14)15)9-5-6(13)10-8(16)12-11-5/h4H,2-3H2,1H3,(H,9,11)(H,14,15)(H2,10,12,13,16)
InChIKeyNJYSAXBNWAGIEZ-UHFFFAOYSA-N
XLogP-0.88
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid (CID 3554584) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid is CCCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid?
The InChIKey is NJYSAXBNWAGIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-2-3-4(7(14)15)9-5-6(13)10-8(16)12-11-5/h4H,2-3H2,1H3,(H,9,11)(H,14,15)(H2,10,12,13,16).
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid has a molecular weight of 228.21 g/mol, XLogP of -0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid is sourced from PubChem (CID 3554584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).