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

C9H14N4O4 — CID 682220

IUPAC2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate
SMILESCC(C)COC(=O)CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N4O4/c1-5(2)4-17-6(14)3-10-7-8(15)11-9(16)13-12-7/h5H,3-4H2,1-2H3,(H,10,12)(H2,11,13,15,16)
InChIKeyANLYUNMODXWYCA-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.93
Rot. Bonds5

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

2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate (PubChem CID 682220) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate
PubChem CID682220
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate
SMILESCC(C)COC(=O)CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N4O4/c1-5(2)4-17-6(14)3-10-7-8(15)11-9(16)13-12-7/h5H,3-4H2,1-2H3,(H,10,12)(H2,11,13,15,16)
InChIKeyANLYUNMODXWYCA-UHFFFAOYSA-N
XLogP-0.93
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate?
The IUPAC name of 2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate (CID 682220) is 2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate?
The canonical SMILES for 2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate is CC(C)COC(=O)CNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate?
The InChIKey is ANLYUNMODXWYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-5(2)4-17-6(14)3-10-7-8(15)11-9(16)13-12-7/h5H,3-4H2,1-2H3,(H,10,12)(H2,11,13,15,16).
What are the key properties of 2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate?
2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate has a molecular weight of 242.23 g/mol, XLogP of -0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate is sourced from PubChem (CID 682220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).