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

C8H12N4O4 — CID 682222

IUPACpropan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate
SMILESCC(C)OC(=O)CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-4(2)16-5(13)3-9-6-7(14)10-8(15)12-11-6/h4H,3H2,1-2H3,(H,9,11)(H2,10,12,14,15)
InChIKeyBATVMZYFZGVUEP-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.18
Rot. Bonds4

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

propan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate (PubChem CID 682222) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is propan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate
PubChem CID682222
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Namepropan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate
SMILESCC(C)OC(=O)CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-4(2)16-5(13)3-9-6-7(14)10-8(15)12-11-6/h4H,3H2,1-2H3,(H,9,11)(H2,10,12,14,15)
InChIKeyBATVMZYFZGVUEP-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 propan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate?
The IUPAC name of propan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate (CID 682222) is propan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate.
What is the SMILES notation for propan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate?
The canonical SMILES for propan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate is CC(C)OC(=O)CNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of propan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate?
The InChIKey is BATVMZYFZGVUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-4(2)16-5(13)3-9-6-7(14)10-8(15)12-11-6/h4H,3H2,1-2H3,(H,9,11)(H2,10,12,14,15).
What are the key properties of propan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate?
propan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate 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 propan-2-yl 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetate is sourced from PubChem (CID 682222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).