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

C9H14N4O4 — CID 54925790

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N4O4/c1-5(2)13(4-3-6(14)15)7-8(16)10-9(17)12-11-7/h5H,3-4H2,1-2H3,(H,14,15)(H2,10,12,16,17)
InChIKeyMTNYOQSZNIFBML-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.85
Rot. Bonds5

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]propanoic acid (PubChem CID 54925790) 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)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]propanoic acid
PubChem CID54925790
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N4O4/c1-5(2)13(4-3-6(14)15)7-8(16)10-9(17)12-11-7/h5H,3-4H2,1-2H3,(H,14,15)(H2,10,12,16,17)
InChIKeyMTNYOQSZNIFBML-UHFFFAOYSA-N
XLogP-0.85
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 ≤ 5-0.85
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)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]propanoic acid (CID 54925790) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=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)-propan-2-ylamino]propanoic acid?
The InChIKey is MTNYOQSZNIFBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-5(2)13(4-3-6(14)15)7-8(16)10-9(17)12-11-7/h5H,3-4H2,1-2H3,(H,14,15)(H2,10,12,16,17).
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]propanoic acid?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]propanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.85, 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)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 54925790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).