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

C9H14N4O4 — CID 55123010

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N4O4/c1-3-13(4-5(2)8(15)16)6-7(14)10-9(17)12-11-6/h5H,3-4H2,1-2H3,(H,15,16)(H2,10,12,14,17)
InChIKeyPAQWZBAKTDIZOH-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.99
Rot. Bonds5

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid (PubChem CID 55123010) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid
PubChem CID55123010
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N4O4/c1-3-13(4-5(2)8(15)16)6-7(14)10-9(17)12-11-6/h5H,3-4H2,1-2H3,(H,15,16)(H2,10,12,14,17)
InChIKeyPAQWZBAKTDIZOH-UHFFFAOYSA-N
XLogP-0.99
TPSA119.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
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)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid (CID 55123010) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is PAQWZBAKTDIZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-3-13(4-5(2)8(15)16)6-7(14)10-9(17)12-11-6/h5H,3-4H2,1-2H3,(H,15,16)(H2,10,12,14,17).
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-ethylamino]-2-methylpropanoic acid?
3-[(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 -0.99, 5 rotatable bonds, 3 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)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55123010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).