[2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate

C14H19N5O4 — CID 68943262

IUPAC[2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate
SMILESCC(=O)OCC(CCc1cnn2cnc(N)nc12)COC(C)=O
InChIInChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-12-5-17-19-8-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,18)
InChIKeyNHAGNSNZUALJIT-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.38
Rot. Bonds7

About [2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate

[2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate (PubChem CID 68943262) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate
PubChem CID68943262
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name[2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate
SMILESCC(=O)OCC(CCc1cnn2cnc(N)nc12)COC(C)=O
InChIInChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-12-5-17-19-8-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,18)
InChIKeyNHAGNSNZUALJIT-UHFFFAOYSA-N
XLogP0.38
TPSA121.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate (CID 68943262) is [2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate is CC(=O)OCC(CCc1cnn2cnc(N)nc12)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate?
The InChIKey is NHAGNSNZUALJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-12-5-17-19-8-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,18).
What are the key properties of [2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate?
[2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate has a molecular weight of 321.34 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-(2-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)butyl] acetate is sourced from PubChem (CID 68943262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).