butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate

C10H16N4O4 — CID 653702

IUPACbutyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate
SMILESCCCCOC(=O)C(C)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H16N4O4/c1-3-4-5-18-9(16)6(2)11-7-8(15)12-10(17)14-13-7/h6H,3-5H2,1-2H3,(H,11,13)(H2,12,14,15,17)
InChIKeyGCBXUTDKTXHMAY-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.40
Rot. Bonds6

About butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate

butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate (PubChem CID 653702) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate
PubChem CID653702
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Namebutyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate
SMILESCCCCOC(=O)C(C)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H16N4O4/c1-3-4-5-18-9(16)6(2)11-7-8(15)12-10(17)14-13-7/h6H,3-5H2,1-2H3,(H,11,13)(H2,12,14,15,17)
InChIKeyGCBXUTDKTXHMAY-UHFFFAOYSA-N
XLogP-0.40
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate?
The IUPAC name of butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate (CID 653702) is butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate.
What is the SMILES notation for butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate?
The canonical SMILES for butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate is CCCCOC(=O)C(C)Nc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate?
The InChIKey is GCBXUTDKTXHMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-3-4-5-18-9(16)6(2)11-7-8(15)12-10(17)14-13-7/h6H,3-5H2,1-2H3,(H,11,13)(H2,12,14,15,17).
What are the key properties of butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate?
butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate has a molecular weight of 256.26 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate is sourced from PubChem (CID 653702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).