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

C10H16N4O4 — CID 60840196

IUPAC4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H16N4O4/c1-6(2)14(5-3-4-7(15)16)8-9(17)11-10(18)13-12-8/h6H,3-5H2,1-2H3,(H,15,16)(H2,11,13,17,18)
InChIKeyXZUKYOLPZDXYFT-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.46
Rot. Bonds6

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

4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid (PubChem CID 60840196) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid
PubChem CID60840196
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H16N4O4/c1-6(2)14(5-3-4-7(15)16)8-9(17)11-10(18)13-12-8/h6H,3-5H2,1-2H3,(H,15,16)(H2,11,13,17,18)
InChIKeyXZUKYOLPZDXYFT-UHFFFAOYSA-N
XLogP-0.46
TPSA119.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid (CID 60840196) is 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid?
The InChIKey is XZUKYOLPZDXYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-6(2)14(5-3-4-7(15)16)8-9(17)11-10(18)13-12-8/h6H,3-5H2,1-2H3,(H,15,16)(H2,11,13,17,18).
What are the key properties of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid?
4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid has a molecular weight of 256.26 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60840196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).