2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid

C8H12N4O4 — CID 60828549

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-4(2)12(3-5(13)14)6-7(15)9-8(16)11-10-6/h4H,3H2,1-2H3,(H,13,14)(H2,9,11,15,16)
InChIKeyXYOOZCWJGLTIAO-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.24
Rot. Bonds4

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid (PubChem CID 60828549) 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)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid
PubChem CID60828549
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-4(2)12(3-5(13)14)6-7(15)9-8(16)11-10-6/h4H,3H2,1-2H3,(H,13,14)(H2,9,11,15,16)
InChIKeyXYOOZCWJGLTIAO-UHFFFAOYSA-N
XLogP-1.24
TPSA119.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.24
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)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid (CID 60828549) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid?
The InChIKey is XYOOZCWJGLTIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-4(2)12(3-5(13)14)6-7(15)9-8(16)11-10-6/h4H,3H2,1-2H3,(H,13,14)(H2,9,11,15,16).
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]acetic acid has a molecular weight of 228.21 g/mol, XLogP of -1.24, 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)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60828549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).