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

C9H14N4O4 — CID 55123983

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(c1n[nH]c(=O)[nH]c1=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-4-13(9(2,3)7(15)16)5-6(14)10-8(17)12-11-5/h4H2,1-3H3,(H,15,16)(H2,10,12,14,17)
InChIKeyBDGQMALQUHNHCN-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.85
Rot. Bonds4

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid (PubChem CID 55123983) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid
PubChem CID55123983
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(c1n[nH]c(=O)[nH]c1=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-4-13(9(2,3)7(15)16)5-6(14)10-8(17)12-11-5/h4H2,1-3H3,(H,15,16)(H2,10,12,14,17)
InChIKeyBDGQMALQUHNHCN-UHFFFAOYSA-N
XLogP-0.85
TPSA119.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
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)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid (CID 55123983) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid is CCN(c1n[nH]c(=O)[nH]c1=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is BDGQMALQUHNHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-4-13(9(2,3)7(15)16)5-6(14)10-8(17)12-11-5/h4H2,1-3H3,(H,15,16)(H2,10,12,14,17).
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 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)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55123983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).