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

C8H12N4O4 — CID 2789414

IUPACmethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate
SMILESCCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C8H12N4O4/c1-3-4(7(14)16-2)9-5-6(13)10-8(15)12-11-5/h4H,3H2,1-2H3,(H,9,11)(H2,10,12,13,15)
InChIKeyUMSACCDTECHDOP-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.18
Rot. Bonds4

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

methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate (PubChem CID 2789414) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate
PubChem CID2789414
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Namemethyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate
SMILESCCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C8H12N4O4/c1-3-4(7(14)16-2)9-5-6(13)10-8(15)12-11-5/h4H,3H2,1-2H3,(H,9,11)(H2,10,12,13,15)
InChIKeyUMSACCDTECHDOP-UHFFFAOYSA-N
XLogP-1.18
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate?
The IUPAC name of methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate (CID 2789414) is methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate.
What is the SMILES notation for methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate?
The canonical SMILES for methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate is CCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)OC.
What is the InChIKey of methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate?
The InChIKey is UMSACCDTECHDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-3-4(7(14)16-2)9-5-6(13)10-8(15)12-11-5/h4H,3H2,1-2H3,(H,9,11)(H2,10,12,13,15).
What are the key properties of methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate?
methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate has a molecular weight of 228.21 g/mol, XLogP of -1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate is sourced from PubChem (CID 2789414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).